ChemSpider 2D Image | 7-(benzo(a)pyren-6-yl)adenine | C25H15N5

7-(benzo(a)pyren-6-yl)adenine

  • Molecular FormulaC25H15N5
  • Average mass385.420 Da
  • Monoisotopic mass385.132751 Da
  • ChemSpider ID155411

More details:

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

7-(benzo(a)pyren-6-yl)adenine
7-(Benzo[pqr]tetraphen-6-yl)-7H-purin-6-amin [German] [ACD/IUPAC Name]
7-(Benzo[pqr]tetraphen-6-yl)-7H-purin-6-amine [ACD/IUPAC Name]
7-(Benzo[pqr]tétraphén-6-yl)-7H-purin-6-amine [French] [ACD/IUPAC Name]
7H-Purin-6-amine, 7-benzo[a]pyren-6-yl- [ACD/Index Name]
139428-50-5 [RN]
7H-Purin-6-amine, 7-benzo(a)pyren-6-yl-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 729.7±63.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.5±3.0 kJ/mol
Flash Point: 395.1±33.7 °C
Index of Refraction: 1.852
Molar Refractivity: 115.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 3182.47
ACD/KOC (pH 5.5): 8512.17
ACD/LogD (pH 7.4): 5.46
ACD/BCF (pH 7.4): 8269.57
ACD/KOC (pH 7.4): 22118.67
Polar Surface Area: 70 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 67.6±7.0 dyne/cm
Molar Volume: 256.9±7.0 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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-016  (Modified Grain method)
    Subcooled liquid VP: 2.25E-013 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):  0.0116
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17495 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.520E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -17.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3270
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4131  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4810  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4854
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6823
 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):  3E-011 Pa (2.25E-013 mm Hg)
  Log Koa (Koawin est  ): 22.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+005 
       Octanol/air (Koa) model:  2.21E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 2074.3406 E-12 cm3/molecule-sec
      Half-Life =     0.005 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.713 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.697E+006
      Log Koc:  6.568 

 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 = 3.269 (BCF = 1856)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.993E+016  hours   (1.247E+015 days)
    Half-Life from Model Lake : 3.265E+017  hours   (1.361E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       4.85e-007       0.124        1000       
   Water     2.64            4.32e+003    1000       
   Soil      79.6            8.64e+003    1000       
   Sediment  17.8            3.89e+004    0          
     Persistence Time: 9.88e+003 hr

Click to predict properties on the Chemicalize site


Advertisement