ChemSpider 2D Image | 2-Benzylbenzoic acid | C14H12O2

2-Benzylbenzoic acid

  • Molecular FormulaC14H12O2
  • Average mass212.244 Da
  • Monoisotopic mass212.083725 Da
  • ChemSpider ID11430

More details:






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

2-(PHENYLMETHYL)BENZOIC ACID
210-305-2 [EINECS]
2-Benzylbenzoesäure [German] [ACD/IUPAC Name]
2-Benzylbenzoic acid [ACD/IUPAC Name]
612-35-1 [RN]
Acide 2-benzylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-(phenylmethyl)- [ACD/Index Name]
o-benzylbenzoic acid
α-Phenyl-o-toluic acid
\xa6\xc1-Phenyl-o-toluic acid
More...

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

MFCD00002484 [DBID]
XGQ9B53P0K [DBID]
NCIOpen2_003900 [DBID]
NSC74872 [DBID]
P36657_ALDRICH [DBID]
UNII:XGQ9B53P0K [DBID]
UNII-XGQ9B53P0K [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 363.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 168.6±13.9 °C
Index of Refraction: 1.605
Molar Refractivity: 62.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 49.30
ACD/KOC (pH 5.5): 229.70
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 1.47
ACD/KOC (pH 7.4): 6.86
Polar Surface Area: 37 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 181.4±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.08E-006  (Modified Grain method)
    MP  (exp database):  118 deg C
    Subcooled liquid VP: 5.9E-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):  34.85
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.867 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 :   9.66E-009  atm-m3/mole
   Group Method:   8.10E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.674E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -6.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0061
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7652  (weeks       )
   Biowin4 (Primary Survey Model) :   3.4856  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4759
   Biowin6 (MITI Non-Linear Model):   0.4501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3392
 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):  0.00787 Pa (5.9E-005 mm Hg)
  Log Koa (Koawin est  ): 9.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000381 
       Octanol/air (Koa) model:  0.0022 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0136 
       Mackay model           :  0.0296 
       Octanol/air (Koa) model:  0.15 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0931 E-12 cm3/molecule-sec
      Half-Life =     1.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.859 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    :  1010
      Log Koc:  3.004 

 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: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.053E+006  hours   (4.388E+004 days)
    Half-Life from Model Lake : 1.149E+007  hours   (4.787E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.0141          31.7         1000       
   Water     16.1            360          1000       
   Soil      83              720          1000       
   Sediment  0.794           3.24e+003    0          
     Persistence Time: 783 hr




                    

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