ChemSpider 2D Image | 8-Nitroguanine | C5H4N6O3

8-Nitroguanine

  • Molecular FormulaC5H4N6O3
  • Average mass196.124 Da
  • Monoisotopic mass196.034485 Da
  • ChemSpider ID3325872

More details:






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

168701-80-2 [RN]
2-Amino-8-nitro-3,7-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-8-nitro-3,7-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-8-nitro-3,7-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-Purin-6-one, 2-amino-3,7-dihydro-8-nitro- [ACD/Index Name]
8-Nitroguanine
2-amino-1,9-dihydro-8-nitro-6H-purin-6-one
2-amino-8-nitro-3,7-dihydropurin-6-one
2-Amino-8-nitro-7H-purin-6-ol
6H-Purin-6-one,2-amino-1,9-dihydro-8-nitro-
More...

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

nchembio.2007.33-comp5 [DBID]

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

Density: 2.6±0.1 g/cm3
Boiling Point: 671.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.6±3.0 kJ/mol
Flash Point: 359.9±34.3 °C
Index of Refraction: 2.171
Molar Refractivity: 41.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.47
ACD/LogD (pH 5.5): -0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.34
ACD/LogD (pH 7.4): -1.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.95
Polar Surface Area: 142 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 187.6±7.0 dyne/cm
Molar Volume: 74.3±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) =  -1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.99E-012  (Modified Grain method)
    Subcooled liquid VP: 1.5E-009 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):  8.646e+005
       log Kow used: -1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.03E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.385E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.95  (KowWin est)
  Log Kaw used:  -17.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1154
   Biowin2 (Non-Linear Model)     :   0.0149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4612  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3480  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2166
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3442
 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):  2E-007 Pa (1.5E-009 mm Hg)
  Log Koa (Koawin est  ): 15.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15 
       Octanol/air (Koa) model:  655 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.0000 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.252 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.45
      Log Koc:  1.498 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.961E+015  hours   (3.317E+014 days)
    Half-Life from Model Lake : 8.684E+016  hours   (3.618E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.34e-009       4.5          1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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