ChemSpider 2D Image | MFCD00225355 | C12H10N4S

MFCD00225355

  • Molecular FormulaC12H10N4S
  • Average mass242.300 Da
  • Monoisotopic mass242.062622 Da
  • ChemSpider ID84458

More details:

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

1H-Purine, 6-[(phenylmethyl)thio]- [ACD/Index Name]
211-965-4 [EINECS]
6-(Benzylsulfanyl)-1H-purin [German] [ACD/IUPAC Name]
6-(Benzylsulfanyl)-1H-purine [ACD/IUPAC Name]
6-(Benzylsulfanyl)-1H-purine [French] [ACD/IUPAC Name]
6-(phenylmethylsulfanyl)-7H-purine
6-[(Phenylmethyl)thio]-9H-purine
6-Benzylsulfanyl-9H-purine
724-34-5 [RN]
7H-Purine, 6-[(phenylmethyl)thio]-
More...

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

AI3-50277 [DBID]
AIDS022623 [DBID]
AIDS-022623 [DBID]
BIM-0000229.P001 [DBID]
CBMicro_000185 [DBID]
EU-0077201 [DBID]
NSC 29421 [DBID]
SRI 673 [DBID]
ZINC00121594 [DBID]
ZINC04032449 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 382.0±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.0±3.0 kJ/mol
    Flash Point: 184.9±30.7 °C
    Index of Refraction: 1.743
    Molar Refractivity: 70.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.06
    ACD/LogD (pH 5.5): 0.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.24
    ACD/LogD (pH 7.4): 1.40
    ACD/BCF (pH 7.4): 4.63
    ACD/KOC (pH 7.4): 66.35
    Polar Surface Area: 74 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 59.3±7.0 dyne/cm
    Molar Volume: 173.6±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):  473.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-009  (Modified Grain method)
    Subcooled liquid VP: 1.27E-007 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):  569
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1381.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.009E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -9.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7603
   Biowin2 (Non-Linear Model)     :   0.7969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6857  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5030  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0069
   Biowin6 (MITI Non-Linear Model):   0.0229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3789
 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):  1.69E-005 Pa (1.27E-007 mm Hg)
  Log Koa (Koawin est  ): 11.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.177 
       Octanol/air (Koa) model:  0.0294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.865 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  0.702 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.1303 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1504
      Log Koc:  3.177 

 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 = 0.798 (BCF = 6.279)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.007E+007  hours   (2.086E+006 days)
    Half-Life from Model Lake : 5.463E+008  hours   (2.276E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.00177         1.21         1000       
   Water     24.1            900          1000       
   Soil      75.8            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 1.37e+003 hr

    Click to predict properties on the Chemicalize site


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