ChemSpider 2D Image | 2-(Benzyloxy)(1-~3~H_1_)ethanol | C9H11TO2

2-(Benzyloxy)(1-3H1)ethanol

  • Molecular FormulaC9H11TO2
  • Average mass154.199 Da
  • Monoisotopic mass154.091949 Da
  • ChemSpider ID9833055

  • Non-standard isotope - Non-standard isotope

More details:

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

2-(Benzyloxy)(1-3H1)ethanol [ACD/IUPAC Name]
2-(Benzyloxy)(1-3H1)ethanol [German] [ACD/IUPAC Name]
2-(Benzyloxy)(1-3H1)éthanol [French] [ACD/IUPAC Name]
Ethan-1-t-ol, 2-(phenylmethoxy)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 254.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 52.0±3.0 kJ/mol
Flash Point: 108.0±14.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.36
ACD/KOC (pH 5.5): 159.12
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.36
ACD/KOC (pH 7.4): 159.12
Polar Surface Area: 29 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00221  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  <-75 deg C
    BP  (exp database):  256 deg C
    VP  (exp database):  2.00E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.969e+004
       log Kow used: 0.80 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3e+004 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72188 mg/L
    Wat Sol (Exper. database match) =  30000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-009  atm-m3/mole
   Group Method:   9.96E-011  atm-m3/mole
   Exper Database: 1.21E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.906E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -5.306  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6145
   Biowin2 (Non-Linear Model)     :   0.5830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0362  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7528  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5062
   Biowin6 (MITI Non-Linear Model):   0.5900
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4973
 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):  2.67 Pa (0.02 mm Hg)
  Log Koa (Koawin est  ): 6.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-006 
       Octanol/air (Koa) model:  3.13E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-005 
       Mackay model           :  9E-005 
       Octanol/air (Koa) model:  2.51E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7111 E-12 cm3/molecule-sec
      Half-Life =     0.493 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.912 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.53E-005 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       5971  hours   (248.8 days)
    Half-Life from Model Lake : 6.524E+004  hours   (2718 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.958           11.8         1000       
   Water     42              360          1000       
   Soil      57              720          1000       
   Sediment  0.0814          3.24e+003    0          
     Persistence Time: 411 hr

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