ChemSpider 2D Image | MFCD03006750 | C19H22N4O2S

MFCD03006750

  • Molecular FormulaC19H22N4O2S
  • Average mass370.469 Da
  • Monoisotopic mass370.146332 Da
  • ChemSpider ID855955

More details:

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

1,3-Dimethyl-7-(3-methylbenzyl)-8-[(2-methyl-2-propen-1-yl)sulfanyl]-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3-Dimethyl-7-(3-methylbenzyl)-8-[(2-methyl-2-propen-1-yl)sulfanyl]-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3-Diméthyl-7-(3-méthylbenzyl)-8-[(2-méthyl-2-propén-1-yl)sulfanyl]-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1,3-DIMETHYL-7-(3-METHYLBENZYL)-8-[(2-METHYL-2-PROPENYL)SULFANYL]-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
1,3-dimethyl-7-(3-methylbenzyl)-8-[(2-methylprop-2-en-1-yl)sulfanyl]-3,7-dihydro-1H-purine-2,6-dione
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-[(2-methyl-2-propen-1-yl)thio]- [ACD/Index Name]
MFCD03006750
1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-(2-methylprop-2-enylsulfanyl)purine-2,6-dione
1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-[(2-methylprop-2-en-1-yl)sulfanyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
1,3-dimethyl-8-((2-methylallyl)thio)-7-(3-methylbenzyl)-1H-purine-2,6(3H,7H)-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03819136 [DBID]
EU-0012222 [DBID]
ZINC00637753 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 562.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 294.1±32.9 °C
    Index of Refraction: 1.639
    Molar Refractivity: 106.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.96
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1169.98
    ACD/KOC (pH 5.5): 5467.65
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 1169.98
    ACD/KOC (pH 7.4): 5467.65
    Polar Surface Area: 84 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 46.4±7.0 dyne/cm
    Molar Volume: 294.7±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-013  (Modified Grain method)
    Subcooled liquid VP: 6.45E-011 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):  0.2774
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11059 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.022E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -11.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6258
   Biowin2 (Non-Linear Model)     :   0.1578
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3056  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2447  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3084
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2845
 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):  8.6E-009 Pa (6.45E-011 mm Hg)
  Log Koa (Koawin est  ): 16.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  349 
       Octanol/air (Koa) model:  2.8E+003 
   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 = 110.6549 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.160 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  1112
      Log Koc:  3.046 

 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 = 3.109 (BCF = 1286)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   5.9E+009  hours   (2.458E+008 days)
    Half-Life from Model Lake : 6.436E+010  hours   (2.682E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.0198          2.11         1000       
   Water     9.43            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  19.4            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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