ChemSpider 2D Image | Dibenzylacetic acid | C16H16O2

Dibenzylacetic acid

  • Molecular FormulaC16H16O2
  • Average mass240.297 Da
  • Monoisotopic mass240.115036 Da
  • ChemSpider ID58332

More details:

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

2-Benzyl-3-phenylpropanoic acid [ACD/IUPAC Name]
2-Benzyl-3-phenylpropansäure [German] [ACD/IUPAC Name]
618-68-8 [RN]
A-BENZYLHYDROCINNAMIC ACID
Acide 2-benzyl-3-phénylpropanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-(phenylmethyl)- [ACD/Index Name]
Dibenzylacetic acid
(S)-8-[1-[(Z)-2-Methyl-2-butenoyloxy]-1-methylethyl]-8,9-dihydro-2H-furo[2,3-h]-1-benzopyran-2-one
[618-68-8] [RN]
2-(benzyl)-3-phenylPropanoic acid
More...

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

NCGC00013069 [DBID]
NCI60_007142 [DBID]
NCIStruc1_000274 [DBID]
NCIStruc2_000030 [DBID]
NSC 109102 [DBID]
NSC 6239 [DBID]
NSC109102 [DBID]
NSC6239 [DBID]
NSC-6239 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 373.8±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 270.7±14.4 °C
Index of Refraction: 1.589
Molar Refractivity: 71.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 35.87
ACD/KOC (pH 5.5): 249.73
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.94
Polar Surface Area: 37 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 211.0±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.7E-006  (Modified Grain method)
    MP  (exp database):  90 deg C
    Subcooled liquid VP: 2.41E-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):  11.36
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-009  atm-m3/mole
   Group Method:   3.97E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.586E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -6.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0714
   Biowin2 (Non-Linear Model)     :   0.9933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9271  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7593  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0985
   Biowin6 (MITI Non-Linear Model):   0.0813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0955
 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):  0.00321 Pa (2.41E-005 mm Hg)
  Log Koa (Koawin est  ): 11.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000934 
       Octanol/air (Koa) model:  0.0245 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0326 
       Mackay model           :  0.0695 
       Octanol/air (Koa) model:  0.663 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7090 E-12 cm3/molecule-sec
      Half-Life =     0.727 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0511 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3364
      Log Koc:  3.527 

 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: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.286E+006  hours   (9.526E+004 days)
    Half-Life from Model Lake : 2.494E+007  hours   (1.039E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.00668         17.5         1000       
   Water     15              360          1000       
   Soil      80.3            720          1000       
   Sediment  4.7             3.24e+003    0          
     Persistence Time: 816 hr

Click to predict properties on the Chemicalize site


Advertisement