ChemSpider 2D Image | 2-Amino-8-(benzo[pqr]tetraphen-6-yl)-3,7-dihydro-6H-purin-6-one | C25H15N5O

2-Amino-8-(benzo[pqr]tetraphen-6-yl)-3,7-dihydro-6H-purin-6-one

  • Molecular FormulaC25H15N5O
  • Average mass401.419 Da
  • Monoisotopic mass401.127655 Da
  • ChemSpider ID158476

More details:

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

2-Amino-8-(benzo[pqr]tetraphen-6-yl)-3,7-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-8-(benzo[pqr]tetraphen-6-yl)-3,7-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-8-(benzo[pqr]tétraphén-6-yl)-3,7-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-Purin-6-one, 2-amino-8-benzo[a]pyren-6-yl-3,7-dihydro- [ACD/Index Name]
34973-29-0 [RN]
8-Benzo(a)pyren-6-ylguanine

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

Density: 1.6±0.1 g/cm3
Boiling Point: 814.5±57.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 118.4±3.0 kJ/mol
Flash Point: 446.4±32.1 °C
Index of Refraction: 1.895
Molar Refractivity: 114.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1743.18
ACD/KOC (pH 5.5): 7270.51
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1745.74
ACD/KOC (pH 7.4): 7281.21
Polar Surface Area: 96 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 74.2±7.0 dyne/cm
Molar Volume: 248.0±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):  848.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-021  (Modified Grain method)
    Subcooled liquid VP: 1.53E-017 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) =  0.83389 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 :   3.03E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.200E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -19.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.017
      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)    :  -0.5494
   Biowin6 (MITI Non-Linear Model):   0.0001
 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):  2.04E-015 Pa (1.53E-017 mm Hg)
  Log Koa (Koawin est  ): 24.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E+009 
       Octanol/air (Koa) model:  2.55E+011 
   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 = 143.8620 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.892 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    :  5.105E+006
      Log Koc:  6.708 

 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:  3.03E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.871E+018  hours   (1.613E+017 days)
    Half-Life from Model Lake : 4.223E+019  hours   (1.76E+018 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       9.24e-005       1.78         1000       
   Water     3.96            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  2.27            3.89e+004    0          
     Persistence Time: 8.17e+003 hr

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