ChemSpider 2D Image | 2-((3-Nitrobenzyl)thio)-9H-purin-6-ol | C12H9N5O3S

2-((3-Nitrobenzyl)thio)-9H-purin-6-ol

  • Molecular FormulaC12H9N5O3S
  • Average mass303.297 Da
  • Monoisotopic mass303.042603 Da
  • ChemSpider ID2497125

More details:

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

15870-55-0 [RN]
2-((3-Nitrobenzyl)thio)-9H-purin-6-ol
2-[(3-Nitrobenzyl)sulfanyl]-3,7-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-[(3-Nitrobenzyl)sulfanyl]-3,7-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-[(3-Nitrobenzyl)sulfanyl]-3,7-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-Purin-6-one, 3,7-dihydro-2-[[(3-nitrophenyl)methyl]thio]- [ACD/Index Name]
2-((3-nitrobenzyl)thio)-3H-purin-6(7H)-one
2-(3-nitrobenzylthio)-3H-purin-6(7H)-one
2-(3-nitrobenzylthio)-9H-purin-6-ol
2-[(3-nitrophenyl)methylsulfanyl]-3,7-dihydropurin-6-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00014199 [DBID]
NCI60_000435 [DBID]
NCIStruc1_001314 [DBID]
NCIStruc2_001113 [DBID]
NSC118208 [DBID]
NSC-118208 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 661.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.3±3.0 kJ/mol
    Flash Point: 353.9±34.3 °C
    Index of Refraction: 1.820
    Molar Refractivity: 76.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.87
    ACD/LogD (pH 5.5): 1.47
    ACD/BCF (pH 5.5): 7.65
    ACD/KOC (pH 5.5): 149.25
    ACD/LogD (pH 7.4): 1.47
    ACD/BCF (pH 7.4): 7.65
    ACD/KOC (pH 7.4): 149.32
    Polar Surface Area: 141 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 83.5±7.0 dyne/cm
    Molar Volume: 176.3±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95E-015  (Modified Grain method)
    Subcooled liquid VP: 4.1E-012 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):  435.4
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2887.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.65E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.454E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -16.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0644
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2244  (months      )
   Biowin4 (Primary Survey Model) :   3.1934  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5501
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1403
 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):  5.47E-010 Pa (4.1E-012 mm Hg)
  Log Koa (Koawin est  ): 17.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.49E+003 
       Octanol/air (Koa) model:  1.15E+005 
   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 =  63.1739 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.032 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    :  3254
      Log Koc:  3.512 

 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 = 0.239 (BCF = 1.732)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.65E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.179E+015  hours   (4.912E+013 days)
    Half-Life from Model Lake : 1.286E+016  hours   (5.358E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       3.81e-006       4.06         1000       
   Water     40.1            1.44e+003    1000       
   Soil      59.9            2.88e+003    1000       
   Sediment  0.0909          1.3e+004     0          
     Persistence Time: 1.36e+003 hr

    Click to predict properties on the Chemicalize site


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