ChemSpider 2D Image | Adipic acid monobenzyl ester | C13H16O4

Adipic acid monobenzyl ester

  • Molecular FormulaC13H16O4
  • Average mass236.264 Da
  • Monoisotopic mass236.104858 Da
  • ChemSpider ID9250558

More details:

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

40542-90-3 [RN]
6-(Benzyloxy)-6-oxohexanoic acid [ACD/IUPAC Name]
6-(Benzyloxy)-6-oxohexansäure [German] [ACD/IUPAC Name]
Acide 6-(benzyloxy)-6-oxohexanoïque [French] [ACD/IUPAC Name]
Adipic acid monobenzyl ester
Hexanedioic acid, mono(phenylmethyl) ester [ACD/Index Name]
[40542-90-3] [RN]
5-(benzyloxycarbonyl)pentanoic acid
6(benzyloxy)-6-oxohexanoic acid
A-2800
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 389.8±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 146.3±14.4 °C
    Index of Refraction: 1.526
    Molar Refractivity: 62.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.25
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 4.97
    ACD/KOC (pH 5.5): 61.79
    ACD/LogD (pH 7.4): -0.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 64 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 202.9±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.3E-006  (Modified Grain method)
    Subcooled liquid VP: 5.89E-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):  279.2
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  298.39 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-010  atm-m3/mole
   Group Method:   4.15E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.015E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -7.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0100
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2039  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1263  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7172
   Biowin6 (MITI Non-Linear Model):   0.8145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0324
 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):  0.00785 Pa (5.89E-005 mm Hg)
  Log Koa (Koawin est  ): 10.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000382 
       Octanol/air (Koa) model:  0.0158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0136 
       Mackay model           :  0.0297 
       Octanol/air (Koa) model:  0.558 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9033 E-12 cm3/molecule-sec
      Half-Life =     0.981 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.772 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.96
      Log Koc:  1.914 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.098E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.228  days   
  Kb Half-Life at pH 7:       1.047  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.169E+008  hours   (9.036E+006 days)
    Half-Life from Model Lake : 2.366E+009  hours   (9.857E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       7.48e-005       23.5         1000       
   Water     17.4            360          1000       
   Soil      82.4            720          1000       
   Sediment  0.205           3.24e+003    0          
     Persistence Time: 768 hr

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