ChemSpider 2D Image | (2S)-2-[(4-Methylphenoxy)methyl]oxirane | C10H12O2

(2S)-2-[(4-Methylphenoxy)methyl]oxirane

  • Molecular FormulaC10H12O2
  • Average mass164.201 Da
  • Monoisotopic mass164.083725 Da
  • ChemSpider ID1363677

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-[(4-Methylphenoxy)methyl]oxiran [German] [ACD/IUPAC Name]
(2S)-2-[(4-Methylphenoxy)methyl]oxirane [ACD/IUPAC Name]
(2S)-2-[(4-Méthylphénoxy)méthyl]oxirane [French] [ACD/IUPAC Name]
Oxirane, 2-[(4-methylphenoxy)methyl]-, (2S)- [ACD/Index Name]
101693-40-7 [RN]
26447-14-3 [RN]

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

ZINC02038803 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 258.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 104.3±19.4 °C
Index of Refraction: 1.534
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.29
ACD/KOC (pH 5.5): 267.73
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.29
ACD/KOC (pH 7.4): 267.73
Polar Surface Area: 22 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 150.0±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0433  (Modified Grain method)
    Subcooled liquid VP: 0.0482 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  934.5
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  625.41 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.62E-007  atm-m3/mole
   Group Method:   1.81E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.001E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -4.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5086
   Biowin2 (Non-Linear Model)     :   0.5182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6947  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5762
   Biowin6 (MITI Non-Linear Model):   0.5806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0512
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.43 Pa (0.0482 mm Hg)
  Log Koa (Koawin est  ): 6.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.67E-007 
       Octanol/air (Koa) model:  1.14E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.69E-005 
       Mackay model           :  3.73E-005 
       Octanol/air (Koa) model:  9.12E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.0029 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.775 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.71E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.54
      Log Koc:  1.823 

 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 = 0.964 (BCF = 9.202)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  7.62E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      985.9  hours   (41.08 days)
    Half-Life from Model Lake : 1.086E+004  hours   (452.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.389           7.55         1000       
   Water     27.9            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.132           8.1e+003     0          
     Persistence Time: 859 hr

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