ChemSpider 2D Image | 1876196 | C22H14

1876196

  • Molecular FormulaC22H14
  • Average mass278.347 Da
  • Monoisotopic mass278.109558 Da
  • ChemSpider ID8781

More details:






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

1876196
194-69-4 [RN]
benzo(c)chrysene
Benzo[c]chrysen [German] [ACD/IUPAC Name]
Benzo[c]chrysene [ACD/Index Name] [ACD/IUPAC Name]
Benzo[c]chrysène [French] [ACD/IUPAC Name]
MFCD00667762
1,2,5,6-dibenzphenanthrene
1,2:5,6-dibenzophenanthrene
4-05-00-02725 [Beilstein]
More...

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

0I8Z8V58Z4 [DBID]
AB-131/42301402 [DBID]
BCR140_FLUKA [DBID]
BRN 1876196 [DBID]
CCRIS 6761 [DBID]
HSDB 4032 [DBID]
UNII:0I8Z8V58Z4 [DBID]
UNII-0I8Z8V58Z4 [DBID]
ZINC02077572 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 524.7±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 76.9±0.8 kJ/mol
Flash Point: 264.5±15.1 °C
Index of Refraction: 1.812
Molar Refractivity: 97.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.14
ACD/LogD (pH 5.5): 6.99
ACD/BCF (pH 5.5): 120939.23
ACD/KOC (pH 5.5): 151244.59
ACD/LogD (pH 7.4): 6.99
ACD/BCF (pH 7.4): 120939.23
ACD/KOC (pH 7.4): 151244.59
Polar Surface Area: 0 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 225.9±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) =  6.70
    Log Kow (Exper. database match) =  7.11
       Exper. Ref:  De Voogt,P et al. (1990)
    Log Kow (Exper. database match) =  7.11
       Exper. Ref:  De Voogt,P et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-012  (Modified Grain method)
    MP  (exp database):  368 deg C
    BP  (exp database):  519 deg C
    Subcooled liquid VP: 9.05E-009 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):  0.001077
       log Kow used: 7.11 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.00431 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00047 mg/L
    Wat Sol (Exper. database match) =  0.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-007  atm-m3/mole
   Group Method:   1.23E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.469E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.11  (exp database)
  Log Kaw used:  -4.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0423
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7847  (months      )
   Biowin4 (Primary Survey Model) :   2.7439  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0009
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4999
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.7088
     BioHC Half-Life (days)     : 511.4459

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.21E-006 Pa (9.05E-009 mm Hg)
  Log Koa (Koawin est  ): 11.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49 
       Octanol/air (Koa) model:  0.158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.927 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.0000 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.676E+006
      Log Koc:  6.428 

 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 = 4.659 (BCF = 4.564e+004)
       log Kow used: 7.11 (expkow database)

 Volatilization from Water:
    Henry LC:  1.23E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7943  hours   (331 days)
    Half-Life from Model Lake : 8.679E+004  hours   (3616 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.0393          5.13         1000       
   Water     1.48            1.44e+003    1000       
   Soil      33              2.88e+003    1000       
   Sediment  65.5            1.3e+004     0          
     Persistence Time: 4.84e+003 hr




                    

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