ChemSpider 2D Image | MFCD00658362 | C20H18N4O2S

MFCD00658362

  • Molecular FormulaC20H18N4O2S
  • Average mass378.448 Da
  • Monoisotopic mass378.115051 Da
  • ChemSpider ID851396

More details:

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

1,7-dibenzyl-3-methyl-8-sulfanyl-3,7-dihydro-1H-purine-2,6-dione
1,7-Dibenzyl-3-methyl-8-thioxo-3,7,8,9-tetrahydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,7-Dibenzyl-3-methyl-8-thioxo-3,7,8,9-tetrahydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,7-Dibenzyl-3-méthyl-8-thioxo-3,7,8,9-tétrahydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1,7-Dibenzyl-8-mercapto-3-methyl-3,7-dihydro-purine-2,6-dione
1H-Purine-2,6-dione, 3,7,8,9-tetrahydro-3-methyl-1,7-bis(phenylmethyl)-8-thioxo- [ACD/Index Name]
1H-Purine-2,6-dione, 3,7-dihydro-8-mercapto-3-methyl-1,7-bis(phenylmethyl)-
MFCD00658362
1,7-dibenzyl-3-methyl-8-sulfanyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
1,7-dibenzyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36104053 [DBID]
BAS 00316174 [DBID]
EU-0047725 [DBID]
ZINC00628124 [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: 521.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.4±3.0 kJ/mol
    Flash Point: 269.0±32.9 °C
    Index of Refraction: 1.747
    Molar Refractivity: 106.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 36.22
    ACD/KOC (pH 5.5): 454.47
    ACD/LogD (pH 7.4): 2.35
    ACD/BCF (pH 7.4): 36.17
    ACD/KOC (pH 7.4): 453.82
    Polar Surface Area: 88 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 79.7±5.0 dyne/cm
    Molar Volume: 262.2±5.0 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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-014  (Modified Grain method)
    Subcooled liquid VP: 7.87E-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):  15.92
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.129E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -10.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0337
   Biowin2 (Non-Linear Model)     :   0.9806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3527  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5169  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3159
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3440
 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):  1.05E-009 Pa (7.87E-012 mm Hg)
  Log Koa (Koawin est  ): 13.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E+003 
       Octanol/air (Koa) model:  7.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.0793 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.792 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  8231
      Log Koc:  3.915 

 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 = 1.479 (BCF = 30.15)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.012E+009  hours   (8.385E+007 days)
    Half-Life from Model Lake : 2.195E+010  hours   (9.147E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       0.0619          1.57         1000       
   Water     19.3            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.304           8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


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