ChemSpider 2D Image | [2-(Benzyloxy)-3-(chloromethyl)-5-(2-methyl-2-propanyl)phenyl]methanol | C19H23ClO2

[2-(Benzyloxy)-3-(chloromethyl)-5-(2-methyl-2-propanyl)phenyl]methanol

  • Molecular FormulaC19H23ClO2
  • Average mass318.838 Da
  • Monoisotopic mass318.138672 Da
  • ChemSpider ID9726254

More details:

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

[2-(Benzyloxy)-3-(chlormethyl)-5-(2-methyl-2-propanyl)phenyl]methanol [German] [ACD/IUPAC Name]
[2-(Benzyloxy)-3-(chloromethyl)-5-(2-methyl-2-propanyl)phenyl]methanol [ACD/IUPAC Name]
[2-(Benzyloxy)-3-(chlorométhyl)-5-(2-méthyl-2-propanyl)phényl]méthanol [French] [ACD/IUPAC Name]
Benzenemethanol, 3-(chloromethyl)-5-(1,1-dimethylethyl)-2-(phenylmethoxy)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 431.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 214.5±28.7 °C
Index of Refraction: 1.565
Molar Refractivity: 92.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 2478.31
ACD/KOC (pH 5.5): 9356.91
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2478.31
ACD/KOC (pH 7.4): 9356.91
Polar Surface Area: 29 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 282.3±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-009  (Modified Grain method)
    Subcooled liquid VP: 2.98E-008 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):  0.5337
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27741 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-009  atm-m3/mole
   Group Method:   7.92E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.512E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -7.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7192
   Biowin2 (Non-Linear Model)     :   0.5176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2331  (months      )
   Biowin4 (Primary Survey Model) :   3.3451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0803
   Biowin6 (MITI Non-Linear Model):   0.0168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0874
 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):  3.97E-006 Pa (2.98E-008 mm Hg)
  Log Koa (Koawin est  ): 12.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.755 
       Octanol/air (Koa) model:  2.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.3309 E-12 cm3/molecule-sec
      Half-Life =     0.440 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.275 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.044E+004
      Log Koc:  4.019 

 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 = 2.943 (BCF = 876.5)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.32E+007  hours   (5.5E+005 days)
    Half-Life from Model Lake :  1.44E+008  hours   (6E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       0.00777         10.6         1000       
   Water     3.84            1.44e+003    1000       
   Soil      58.7            2.88e+003    1000       
   Sediment  37.5            1.3e+004     0          
     Persistence Time: 4.32e+003 hr

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