ChemSpider 2D Image | 7-Aminobenzo[a]pyrene | C20H13N

7-Aminobenzo[a]pyrene

  • Molecular FormulaC20H13N
  • Average mass267.324 Da
  • Monoisotopic mass267.104797 Da
  • ChemSpider ID19966412

More details:

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

72297-05-3 [RN]
7-Aminobenzo[a]pyrene
Benzo[a]pyren-7-amine [ACD/Index Name]
Benzo[a]pyrene, 7-amino
Benzo[pqr]tetraphen-7-amin [German] [ACD/IUPAC Name]
Benzo[pqr]tetraphen-7-amine [ACD/IUPAC Name]
Benzo[pqr]tétraphén-7-amine [French] [ACD/IUPAC Name]
1217226-00-0 [RN]
ETHYL OLEATE-D5
MFCD09839879

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 530.0±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.5±3.0 kJ/mol
    Flash Point: 306.0±16.8 °C
    Index of Refraction: 1.932
    Molar Refractivity: 94.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 5.12
    ACD/LogD (pH 5.5): 5.30
    ACD/BCF (pH 5.5): 6247.73
    ACD/KOC (pH 5.5): 17882.02
    ACD/LogD (pH 7.4): 5.32
    ACD/BCF (pH 7.4): 6562.86
    ACD/KOC (pH 7.4): 18783.97
    Polar Surface Area: 26 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 72.7±3.0 dyne/cm
    Molar Volume: 198.4±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.34E-010  (Modified Grain method)
    Subcooled liquid VP: 6.44E-008 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):  0.05406
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02495 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-010  atm-m3/mole
   Group Method:   8.29E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.427E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -7.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2708
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6741  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6514  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1505
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4915
 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):  8.59E-006 Pa (6.44E-008 mm Hg)
  Log Koa (Koawin est  ): 13.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.349 
       Octanol/air (Koa) model:  3.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.301E+006
      Log Koc:  6.114 

 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 = 3.298 (BCF = 1985)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.155E+007  hours   (4.811E+005 days)
    Half-Life from Model Lake :  1.26E+008  hours   (5.249E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       0.00178         1.28         1000       
   Water     2.79            4.32e+003    1000       
   Soil      76.8            8.64e+003    1000       
   Sediment  20.5            3.89e+004    0          
     Persistence Time: 8.98e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement