ChemSpider 2D Image | 1,3-Dichloropyrene | C16H8Cl2

1,3-Dichloropyrene

  • Molecular FormulaC16H8Cl2
  • Average mass271.141 Da
  • Monoisotopic mass270.000305 Da
  • ChemSpider ID114260

More details:

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

1,3-Dichloropyrene [ACD/IUPAC Name]
1,3-Dichloropyrène [French] [ACD/IUPAC Name]
1,3-Dichlorpyren [German] [ACD/IUPAC Name]
Pyrene, 1,3-dichloro- [ACD/Index Name]
89315-20-8 [RN]
94850-11-0 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 432.4±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 223.5±14.8 °C
Index of Refraction: 1.839
Molar Refractivity: 82.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.37
ACD/LogD (pH 5.5): 6.30
ACD/BCF (pH 5.5): 36478.62
ACD/KOC (pH 5.5): 64134.36
ACD/LogD (pH 7.4): 6.30
ACD/BCF (pH 7.4): 36478.62
ACD/KOC (pH 7.4): 64134.36
Polar Surface Area: 0 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 185.9±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) =  6.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-007  (Modified Grain method)
    Subcooled liquid VP: 4.95E-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):  0.006787
       log Kow used: 6.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.005015 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-006  atm-m3/mole
   Group Method:   2.13E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.277E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.22  (KowWin est)
  Log Kaw used:  -3.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4037
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3874  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4236  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0164
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7319
 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):  0.00066 Pa (4.95E-006 mm Hg)
  Log Koa (Koawin est  ): 9.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00455 
       Octanol/air (Koa) model:  0.00218 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.141 
       Mackay model           :  0.267 
       Octanol/air (Koa) model:  0.149 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2695 E-12 cm3/molecule-sec
      Half-Life =     1.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.498 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.897E+005
      Log Koc:  5.278 

 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 = 4.711 (BCF = 5.14e+004)
       log Kow used: 6.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      454.3  hours   (18.93 days)
    Half-Life from Model Lake :       5094  hours   (212.3 days)

 Removal In Wastewater Treatment:
    Total removal:              92.90  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.12  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       0.0759          25           1000       
   Water     1.24            4.32e+003    1000       
   Soil      46.7            8.64e+003    1000       
   Sediment  52              3.89e+004    0          
     Persistence Time: 9.99e+003 hr

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