ChemSpider 2D Image | {3-[(Benzyloxy)methyl]-2-oxiranyl}methanol | C11H14O3

{3-[(Benzyloxy)methyl]-2-oxiranyl}methanol

  • Molecular FormulaC11H14O3
  • Average mass194.227 Da
  • Monoisotopic mass194.094299 Da
  • ChemSpider ID3156281

More details:






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

{3-[(Benzyloxy)methyl]-2-oxiranyl}methanol [German] [ACD/IUPAC Name]
{3-[(Benzyloxy)methyl]-2-oxiranyl}methanol [ACD/IUPAC Name]
{3-[(Benzyloxy)méthyl]-2-oxiranyl}méthanol [French] [ACD/IUPAC Name]
2-Oxiranemethanol, 3-[(phenylmethoxy)methyl]- [ACD/Index Name]
1933677-37-2 [RN]
1933683-41-0 [RN]
84621-89-6 [RN]
95672-91-6 [RN]
98048-63-6 [RN]
Oxiranemethanol, 3-[(phenylmethoxy)methyl]-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 325.0±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 150.3±20.9 °C
Index of Refraction: 1.541
Molar Refractivity: 52.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.39
ACD/KOC (pH 5.5): 116.19
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.39
ACD/KOC (pH 7.4): 116.19
Polar Surface Area: 42 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 167.5±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-005  (Modified Grain method)
    Subcooled liquid VP: 7.1E-005 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):  1.683e+004
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5203e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-012  atm-m3/mole
   Group Method:   6.74E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.310E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -9.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2472
   Biowin2 (Non-Linear Model)     :   0.0243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9346  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6824  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4075
   Biowin6 (MITI Non-Linear Model):   0.2287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3189
 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):  0.00947 Pa (7.1E-005 mm Hg)
  Log Koa (Koawin est  ): 10.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000317 
       Octanol/air (Koa) model:  0.0108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0113 
       Mackay model           :  0.0247 
       Octanol/air (Koa) model:  0.464 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4273 E-12 cm3/molecule-sec
      Half-Life =     0.477 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.723 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.018 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  5.092E-004  L/mol-sec
  Ka Half-Life at pH 7:     431.352  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.490 (BCF = 0.3238)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  7.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.115E+008  hours   (4.645E+006 days)
    Half-Life from Model Lake : 1.216E+009  hours   (5.067E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000164        11.4         1000       
   Water     33.5            360          1000       
   Soil      66.4            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 617 hr




                    

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