ChemSpider 2D Image | MFCD06659025 | C9H10O2

MFCD06659025

  • Molecular FormulaC9H10O2
  • Average mass150.174 Da
  • Monoisotopic mass150.068085 Da
  • ChemSpider ID1256943
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2R)-2-(Phenoxymethyl)oxiran [German] [ACD/IUPAC Name]
(2R)-2-(Phenoxymethyl)oxirane [ACD/IUPAC Name]
(2R)-2-(Phénoxyméthyl)oxirane [French] [ACD/IUPAC Name]
(2S)-1,2-Epoxy-3-Phenoxypropane
(R)-2-Oxiranylanisole
(R)-Glycidyl phenyl ether
(R)-Phenoxymethyloxirane
(R)-α-(2-Oxiranyl)anisole
71031-02-2 [RN]
MFCD06659025
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

04855_FLUKA [DBID]
29438_FLUKA [DBID]
UNII-44KJQ1655I [DBID]
ZINC01462351 [DBID]
ZINC01462352 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 245.0±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 46.3±3.0 kJ/mol
    Flash Point: 94.8±19.4 °C
    Index of Refraction: 1.537
    Molar Refractivity: 41.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.74
    ACD/LogD (pH 5.5): 1.46
    ACD/BCF (pH 5.5): 7.64
    ACD/KOC (pH 5.5): 149.17
    ACD/LogD (pH 7.4): 1.46
    ACD/BCF (pH 7.4): 7.64
    ACD/KOC (pH 7.4): 149.17
    Polar Surface Area: 22 Å2
    Polarizability: 16.6±0.5 10-24cm3
    Surface Tension: 42.3±3.0 dyne/cm
    Molar Volume: 133.7±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  1.61
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  219.84  (Adapted Stein & Brown method)
        Melting Pt (deg C):  12.95  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0395  (Mean VP of Antoine & Grain methods)
        MP  (exp database):  3.5 deg C
        BP  (exp database):  243 deg C
        VP  (exp database):  1.00E-02 mm Hg at 25 deg C
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  3172
           log Kow used: 1.61 (estimated)
           no-melting pt equation used
         Water Sol (Exper. database match) =  2400 mg/L (25 deg C)
            Exper. Ref:  CLAYTON,GD & CLAYTON,FE (1981)
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1917.5 mg/L
        Wat Sol (Exper. database match) =  2400.00
           Exper. Ref:  CLAYTON,GD & CLAYTON,FE (1981)
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Epoxides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.91E-007  atm-m3/mole
       Group Method:   1.69E-006  atm-m3/mole
       Exper Database: 8.23E-07  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.461E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.61  (KowWin est)
      Log Kaw used:  -4.473  (exp database)
          Log Koa (KOAWIN v1.10 estimate):  6.083
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5887
       Biowin2 (Non-Linear Model)     :   0.8167
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8225  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7033  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5847
       Biowin6 (MITI Non-Linear Model):   0.6325
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4433
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  1.33 Pa (0.01 mm Hg)
      Log Koa (Koawin est  ): 6.083
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.25E-006 
           Octanol/air (Koa) model:  2.97E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  8.13E-005 
           Mackay model           :  0.00018 
           Octanol/air (Koa) model:  2.38E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  29.0101 E-12 cm3/molecule-sec
          Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.424 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000131 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  41.09
          Log Koc:  1.614 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Ka (acid-catalyzed) at 25 deg C :  8.791E-004  L/mol-sec
      Ka Half-Life at pH 7:     249.834  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.542 (BCF = 3.487)
           log Kow used: 1.61 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.23E-007 atm-m3/mole  (Henry experimental database)
        Half-Life from Model River:      873.1  hours   (36.38 days)
        Half-Life from Model Lake :       9627  hours   (401.1 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.06  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.92  percent
        Total to Air:                0.05  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.965           8.85         1000       
       Water     36.5            360          1000       
       Soil      62.5            720          1000       
       Sediment  0.0924          3.24e+003    0          
         Persistence Time: 397 hr
    
    
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  1.61
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  219.84  (Adapted Stein & Brown method)
        Melting Pt (deg C):  12.95  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0395  (Mean VP of Antoine & Grain methods)
        MP  (exp database):  3.5 deg C
        BP  (exp database):  243 deg C
        VP  (exp database):  1.00E-02 mm Hg at 25 deg C
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  3172
           log Kow used: 1.61 (estimated)
           no-melting pt equation used
         Water Sol (Exper. database match) =  2400 mg/L (25 deg C)
            Exper. Ref:  CLAYTON,GD & CLAYTON,FE (1981)
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1917.5 mg/L
        Wat Sol (Exper. database match) =  2400.00
           Exper. Ref:  CLAYTON,GD & CLAYTON,FE (1981)
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Epoxides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.91E-007  atm-m3/mole
       Group Method:   1.69E-006  atm-m3/mole
       Exper Database: 8.23E-07  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.461E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.61  (KowWin est)
      Log Kaw used:  -4.473  (exp database)
          Log Koa (KOAWIN v1.10 estimate):  6.083
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5887
       Biowin2 (Non-Linear Model)     :   0.8167
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8225  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7033  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5847
       Biowin6 (MITI Non-Linear Model):   0.6325
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4433
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  1.33 Pa (0.01 mm Hg)
      Log Koa (Koawin est  ): 6.083
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.25E-006 
           Octanol/air (Koa) model:  2.97E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  8.13E-005 
           Mackay model           :  0.00018 
           Octanol/air (Koa) model:  2.38E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  29.0101 E-12 cm3/molecule-sec
          Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.424 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000131 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  41.09
          Log Koc:  1.614 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Ka (acid-catalyzed) at 25 deg C :  8.791E-004  L/mol-sec
      Ka Half-Life at pH 7:     249.834  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.542 (BCF = 3.487)
           log Kow used: 1.61 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.23E-007 atm-m3/mole  (Henry experimental database)
        Half-Life from Model River:      873.1  hours   (36.38 days)
        Half-Life from Model Lake :       9627  hours   (401.1 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.06  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.92  percent
        Total to Air:                0.05  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.965           8.85         1000       
       Water     36.5            360          1000       
       Soil      62.5            720          1000       
       Sediment  0.0924          3.24e+003    0          
         Persistence Time: 397 hr
    
    
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  1.61
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  219.84  (Adapted Stein & Brown method)
        Melting Pt (deg C):  12.95  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0395  (Mean VP of Antoine & Grain methods)
        MP  (exp database):  3.5 deg C
        BP  (exp database):  243 deg C
        VP  (exp database):  1.00E-02 mm Hg at 25 deg C
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  3172
           log Kow used: 1.61 (estimated)
           no-melting pt equation used
         Water Sol (Exper. database match) =  2400 mg/L (25 deg C)
            Exper. Ref:  CLAYTON,GD & CLAYTON,FE (1981)
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1917.5 mg/L
        Wat Sol (Exper. database match) =  2400.00
           Exper. Ref:  CLAYTON,GD & CLAYTON,FE (1981)
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Epoxides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.91E-007  atm-m3/mole
       Group Method:   1.69E-006  atm-m3/mole
       Exper Database: 8.23E-07  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.461E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.61  (KowWin est)
      Log Kaw used:  -4.473  (exp database)
          Log Koa (KOAWIN v1.10 estimate):  6.083
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5887
       Biowin2 (Non-Linear Model)     :   0.8167
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8225  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7033  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5847
       Biowin6 (MITI Non-Linear Model):   0.6325
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4433
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  1.33 Pa (0.01 mm Hg)
      Log Koa (Koawin est  ): 6.083
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.25E-006 
           Octanol/air (Koa) model:  2.97E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  8.13E-005 
           Mackay model           :  0.00018 
           Octanol/air (Koa) model:  2.38E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  29.0101 E-12 cm3/molecule-sec
          Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.424 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000131 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  41.09
          Log Koc:  1.614 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Ka (acid-catalyzed) at 25 deg C :  8.791E-004  L/mol-sec
      Ka Half-Life at pH 7:     249.834  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.542 (BCF = 3.487)
           log Kow used: 1.61 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.23E-007 atm-m3/mole  (Henry experimental database)
        Half-Life from Model River:      873.1  hours   (36.38 days)
        Half-Life from Model Lake :       9627  hours   (401.1 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.06  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.92  percent
        Total to Air:                0.05  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.965           8.85         1000       
       Water     36.5            360          1000       
       Soil      62.5            720          1000       
       Sediment  0.0924          3.24e+003    0          
         Persistence Time: 397 hr
    
    
    
    
                        

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