ChemSpider 2D Image | 7-Chlorotetraphene | C18H11Cl

7-Chlorotetraphene

  • Molecular FormulaC18H11Cl
  • Average mass262.733 Da
  • Monoisotopic mass262.054932 Da
  • ChemSpider ID79798

More details:

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

20268-52-4 [RN]
7-chlorobenz(a)anthracene
7-chlorobenz[a]anthracene
7-Chlorotetraphene [ACD/IUPAC Name]
7-Chlorotétraphène [French] [ACD/IUPAC Name]
7-Chlortetraphen [German] [ACD/IUPAC Name]
Benz[a]anthracene, 7-chloro- [ACD/Index Name]
10-Chloro-1,2-benzanthracene
7-chlorobenzo[a]anthracene
Benz(a)anthracene, 7-chloro-

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

2OZT3Q4Q8D [DBID]
BRN 3294219 [DBID]
CCRIS 3878 [DBID]
UNII:2OZT3Q4Q8D [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 465.3±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 229.2±10.0 °C
Index of Refraction: 1.770
Molar Refractivity: 84.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 6.48
ACD/BCF (pH 5.5): 49669.50
ACD/KOC (pH 5.5): 79991.40
ACD/LogD (pH 7.4): 6.48
ACD/BCF (pH 7.4): 49669.50
ACD/KOC (pH 7.4): 79991.40
Polar Surface Area: 0 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 203.7±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) =  6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-007  (Modified Grain method)
    Subcooled liquid VP: 3.04E-006 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):  0.008461
       log Kow used: 6.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0050905 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-006  atm-m3/mole
   Group Method:   1.51E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.537E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.17  (KowWin est)
  Log Kaw used:  -3.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2173
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6126  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6011  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0271
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6159
 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):  0.000405 Pa (3.04E-006 mm Hg)
  Log Koa (Koawin est  ): 9.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0074 
       Octanol/air (Koa) model:  0.00239 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.211 
       Mackay model           :  0.372 
       Octanol/air (Koa) model:  0.161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1730 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.649 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.291 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.903E+005
      Log Koc:  5.591 

 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 = 4.047 (BCF = 1.115e+004)
       log Kow used: 6.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      630.1  hours   (26.26 days)
    Half-Life from Model Lake :       7010  hours   (292.1 days)

 Removal In Wastewater Treatment:
    Total removal:              92.76  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.98  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       0.0306          7.3          1000       
   Water     1.32            4.32e+003    1000       
   Soil      46.3            8.64e+003    1000       
   Sediment  52.3            3.89e+004    0          
     Persistence Time: 9.58e+003 hr

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