ChemSpider 2D Image | (~14~C_6_)Benzene | 14C6H6


  • Molecular Formula14C6H6
  • Average mass90.067 Da
  • Monoisotopic mass90.066399 Da
  • ChemSpider ID9183005
  • Non-standard isotope - Non-standard isotope

More details:

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

(14C6)Benzene [ACD/IUPAC Name]
(14C6)Benzène [French] [ACD/IUPAC Name]
(14C6)Benzol [German] [ACD/IUPAC Name]
Benzene-14C6 [ACD/Index Name]
27271-55-2 [RN]
82049-87-4 [RN]
benzene, [14c]-
Benzene, labeled withcarbon-14
Benzene,labeled withcarbon-14

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

    Density: 0.9±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.499
    Molar Refractivity: 26.3±0.3 cm3
    #H bond acceptors:
    #H bond donors:
    #Freely Rotating Bonds:
    #Rule of 5 Violations:
    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: 10.4±0.5 10-24cm3
    Surface Tension: 28.9±3.0 dyne/cm
    Molar Volume: 89.4±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) =  1.99
        Log Kow (Exper. database match) =  2.13
           Exper. Ref:  Hansch,C et al. (1995)
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  102.24  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -77.92  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  87.2  (Mean VP of Antoine & Grain methods)
        MP  (exp database):  5.5 deg C
        BP  (exp database):  80 deg C
        VP  (exp database):  9.48E+01 mm Hg at 25 deg C
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  2000
           log Kow used: 2.13 (expkow database)
           no-melting pt equation used
         Water Sol (Exper. database match) =  1790 mg/L (25 deg C)
            Exper. Ref:  MAY,WE ET AL. (1983)
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1339 mg/L
        Wat Sol (Exper. database match) =  1790.00
           Exper. Ref:  MAY,WE ET AL. (1983)
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.39E-003  atm-m3/mole
       Group Method:   5.35E-003  atm-m3/mole
       Exper Database: 5.55E-03  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  4.481E-003 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.13  (exp database)
      Log Kaw used:  -0.644  (exp database)
          Log Koa (KOAWIN v1.10 estimate):  2.774
          Log Koa (experimental database):  2.780
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0296
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4406  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3922  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5291
       Biowin6 (MITI Non-Linear Model):   0.7294
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0000
     Ready Biodegradability Prediction:   NO
     Hydrocarbon Biodegradation (BioHCwin v1.01):
         LOG BioHC Half-Life (days) :   0.6577
         BioHC Half-Life (days)     :   4.5464
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  1.26E+004 Pa (94.8 mm Hg)
      Log Koa (Exp database): 2.780
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.37E-010 
           Octanol/air (Koa) model:  1.48E-010 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  8.57E-009 
           Mackay model           :  1.9E-008 
           Octanol/air (Koa) model:  1.18E-008 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   1.9498 E-12 cm3/molecule-sec
          Half-Life =     5.486 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    65.827 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1.38E-008 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  165.5
          Log Koc:  2.219 
     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 = 0.940 (BCF = 8.712)
           log Kow used: 2.13 (expkow database)
     Volatilization from Water:
        Henry LC:  0.00555 atm-m3/mole  (Henry experimental database)
        Half-Life from Model River:     0.9951  hours   (59.71 min)
        Half-Life from Model Lake :      84.96  hours   (3.54 days)
     Removal In Wastewater Treatment:
        Total removal:              68.94  percent
        Total biodegradation:        0.04  percent
        Total sludge adsorption:     1.11  percent
        Total to Air:               67.78  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       37.6            209          1000       
       Water     48.1            900          1000       
       Soil      14.1            1.8e+003     1000       
       Sediment  0.219           8.1e+003     0          
         Persistence Time: 169 hr

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