ChemSpider 2D Image | 6H-purin-6-one, 2-amino-1,7-dihydro-7-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo[a]pyren-10-yl)- | C25H19N5O4

6H-purin-6-one, 2-amino-1,7-dihydro-7-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo[a]pyren-10-yl)-

  • Molecular FormulaC25H19N5O4
  • Average mass453.449 Da
  • Monoisotopic mass453.143707 Da
  • ChemSpider ID111742

More details:






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

2-Amino-7-(7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-10-yl)-1,7-dihydro-6H-purin-6-one
2-Amino-7-(7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-10-yl)-3,7-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-7-(7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-10-yl)-3,7-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-7-(7,8,9-trihydroxy-7,8,9,10-tétrahydrobenzo[pqr]tétraphén-10-yl)-3,7-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-purin-6-one, 2-amino-1,7-dihydro-7-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo[a]pyren-10-yl)-
6H-Purin-6-one, 2-amino-3,7-dihydro-7-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo[a]pyren-10-yl)- [ACD/Index Name]
66421-14-5 [RN]
68123-05-7 [RN]
6H-Purin-6-one, 2-amino-1,7-dihydro-7-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyran-10-yl)-
7-(7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo(a)-pyren-10-yl)guanine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 869.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.4±3.0 kJ/mol
Flash Point: 479.6±37.1 °C
Index of Refraction: 1.946
Molar Refractivity: 118.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 259.54
ACD/KOC (pH 5.5): 1858.70
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 260.55
ACD/KOC (pH 7.4): 1865.95
Polar Surface Area: 146 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 91.0±7.0 dyne/cm
Molar Volume: 245.8±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  882.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-028  (Modified Grain method)
    Subcooled liquid VP: 1.02E-024 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):  11.33
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26020 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.048E-029 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -24.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1168
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7427  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7712  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2318
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2428
 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):  1.36E-022 Pa (1.02E-024 mm Hg)
  Log Koa (Koawin est  ): 26.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+016 
       Octanol/air (Koa) model:  2.99E+013 
   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 = 249.2164 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 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    :  2.155E+004
      Log Koc:  4.333 

 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 = 0.190 (BCF = 1.549)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.284E+023  hours   (1.785E+022 days)
    Half-Life from Model Lake : 4.674E+024  hours   (1.947E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0254          1.03         1000       
   Water     48.1            4.32e+003    1000       
   Soil      51.7            8.64e+003    1000       
   Sediment  0.109           3.89e+004    0          
     Persistence Time: 1.29e+003 hr




                    

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