ChemSpider 2D Image | BENZOIC-1-13C ACID | C613CH6O2

BENZOIC-1-13C ACID

  • Molecular FormulaC613CH6O2
  • Average mass123.114 Da
  • Monoisotopic mass123.040131 Da
  • ChemSpider ID21170273
  • Non-standard isotope - Non-standard isotope


More details:






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

(1-13C)Benzoesäure [German] [ACD/IUPAC Name]
(1-13C)Benzoic acid [ACD/IUPAC Name]
55320-26-8 [RN]
Acide (1-13C)benzoïque [French] [ACD/IUPAC Name]
Benzoic-1-13C acid [ACD/Index Name]
BENZOIC-1-13C ACID
Benzoic-1-13C acid-(phenyl-1-13C)
MFCD00190274 [MDL number]
[1-13C]benzoic acid
Benzoic-1-13C acid (phenyl-1-13C)
More...

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

491888_ALDRICH [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.564
Molar Refractivity: 33.2±0.3 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 102.0±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) =  1.87
    Log Kow (Exper. database match) =  1.87
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00298  (Modified Grain method)
    MP  (exp database):  122.4 deg C
    BP  (exp database):  249.2 deg C
    VP  (exp database):  7.00E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00643 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2493
       log Kow used: 1.87 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3400 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  3400 mg/L (18 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1491.2 mg/L
    Wat Sol (Exper. database match) =  3400.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  3400.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-007  atm-m3/mole
   Group Method:   4.55E-008  atm-m3/mole
   Exper Database: 3.81E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.921E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (exp database)
  Log Kaw used:  -5.808  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9944
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0392  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6842  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7669
   Biowin6 (MITI Non-Linear Model):   0.8855
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8427
 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):  0.857 Pa (0.00643 mm Hg)
  Log Koa (Koawin est  ): 7.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.5E-006 
       Octanol/air (Koa) model:  1.17E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000126 
       Mackay model           :  0.00028 
       Octanol/air (Koa) model:  0.000935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2420 E-12 cm3/molecule-sec
      Half-Life =     8.612 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   103.345 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.49
      Log Koc:  1.161 

 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: 1.87 (expkow database)

 Volatilization from Water:
    Henry LC:  3.81E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.698E+004  hours   (707.6 days)
    Half-Life from Model Lake : 1.854E+005  hours   (7723 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.657           207          1000       
   Water     25.2            360          1000       
   Soil      74              720          1000       
   Sediment  0.0781          3.24e+003    0          
     Persistence Time: 650 hr




                    

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