ChemSpider 2D Image | 7-(benzo(a)pyren-6-yl)guanine | C25H15N5O

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

  • Molecular FormulaC25H15N5O
  • Average mass401.419 Da
  • Monoisotopic mass401.127655 Da
  • ChemSpider ID164126

More details:






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

2-Amino-7-(benzo[pqr]tetraphen-6-yl)-3,7-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-7-(benzo[pqr]tetraphen-6-yl)-3,7-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-7-(benzo[pqr]tétraphén-6-yl)-3,7-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-Purin-6-one, 2-amino-7-benzo[a]pyren-6-yl-3,7-dihydro- [ACD/Index Name]
7-(benzo(a)pyren-6-yl)guanine
114378-32-4 [RN]
13058-16-7 [RN]
2-Amino-7-benzo(a)pyren-6-yl-3H-purin-6-one

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 765.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.4±3.0 kJ/mol
Flash Point: 416.4±30.7 °C
Index of Refraction: 1.874
Molar Refractivity: 115.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 5.49
ACD/BCF (pH 5.5): 8704.34
ACD/KOC (pH 5.5): 22995.17
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 8705.47
ACD/KOC (pH 7.4): 22998.15
Polar Surface Area: 85 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 72.8±7.0 dyne/cm
Molar Volume: 254.1±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  801.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-020  (Modified Grain method)
    Subcooled liquid VP: 2.9E-016 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):  0.07179
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3341 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.164E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -21.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3346
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3778  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4580  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5412
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5869
 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):  3.87E-014 Pa (2.9E-016 mm Hg)
  Log Koa (Koawin est  ): 25.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.76E+007 
       Octanol/air (Koa) model:  5.41E+012 
   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 = 161.6274 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.794 Hrs
   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    :  5.211E+006
      Log Koc:  6.717 

 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 = 2.466 (BCF = 292.3)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.203E+019  hours   (3.418E+018 days)
    Half-Life from Model Lake : 8.949E+020  hours   (3.729E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       2.32e-007       1.59         1000       
   Water     3.94            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  2.26            3.89e+004    0          
     Persistence Time: 8.21e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form