ChemSpider 2D Image | MFCD00028995 | C20H15Cl

MFCD00028995

  • Molecular FormulaC20H15Cl
  • Average mass290.786 Da
  • Monoisotopic mass290.086243 Da
  • ChemSpider ID75221

More details:

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

7-Chloromethyl-12-methylbenz[a]anthracene
13345-62-5 [RN]
7-(Chlormethyl)-12-methyltetraphen [German] [ACD/IUPAC Name]
7-(Chloromethyl)-12-methyltetraphene [ACD/IUPAC Name]
7-(Chlorométhyl)-12-méthyltétraphène [French] [ACD/IUPAC Name]
Benz[a]anthracene, 7- (chloromethyl)-12-methyl-
Benz[a]anthracene, 7-(chloromethyl)-12-methyl- [ACD/Index Name]
MFCD00028995
13464-19-2 [RN]
7-(Chloromethyl)-12-methylbenz(a)anthracene
More...

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

BRN 1986914 [DBID]
CCRIS 868 [DBID]
IRC 453 [DBID]
NSC 133486 [DBID]
NSC133486 [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: 504.6±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 235.4±14.2 °C
Index of Refraction: 1.733
Molar Refractivity: 94.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.64
ACD/LogD (pH 5.5): 6.62
ACD/BCF (pH 5.5): 63112.25
ACD/KOC (pH 5.5): 94951.61
ACD/LogD (pH 7.4): 6.62
ACD/BCF (pH 7.4): 63112.25
ACD/KOC (pH 7.4): 94951.61
Polar Surface Area: 0 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 235.8±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) =  6.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-008  (Modified Grain method)
    Subcooled liquid VP: 4.03E-007 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):  0.001465
       log Kow used: 6.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00077454 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-006  atm-m3/mole
   Group Method:   1.41E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.925E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.87  (KowWin est)
  Log Kaw used:  -4.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1049
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5092  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5568  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0839
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5120
 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):  5.37E-005 Pa (4.03E-007 mm Hg)
  Log Koa (Koawin est  ): 10.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0558 
       Octanol/air (Koa) model:  0.0207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.669 
       Mackay model           :  0.817 
       Octanol/air (Koa) model:  0.624 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.6823 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.743 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.273E+006
      Log Koc:  6.105 

 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 = 4.590 (BCF = 3.887e+004)
       log Kow used: 6.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7083  hours   (295.1 days)
    Half-Life from Model Lake : 7.741E+004  hours   (3225 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       0.0131          3.48         1000       
   Water     0.853           4.32e+003    1000       
   Soil      42.5            8.64e+003    1000       
   Sediment  56.7            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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