ChemSpider 2D Image | 3-Benzyl-1-methyl-6,7-dihydro-1H-thiazolo[2,3-f]purine-2,4-dione | C15H14N4O2S

3-Benzyl-1-methyl-6,7-dihydro-1H-thiazolo[2,3-f]purine-2,4-dione

  • Molecular FormulaC15H14N4O2S
  • Average mass314.362 Da
  • Monoisotopic mass314.083740 Da
  • ChemSpider ID568583

More details:

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

3-Benzyl-1-methyl-6,7-dihydro[1,3]thiazolo[2,3-f]purin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
3-Benzyl-1-methyl-6,7-dihydro[1,3]thiazolo[2,3-f]purine-2,4(1H,3H)-dione [ACD/IUPAC Name]
3-Benzyl-1-méthyl-6,7-dihydro[1,3]thiazolo[2,3-f]purine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
3-Benzyl-1-methyl-6,7-dihydro-1H-thiazolo[2,3-f]purine-2,4-dione
Thiazolo[2,3-f]purine-2,4(1H,3H)-dione, 6,7-dihydro-1-methyl-3-(phenylmethyl)- [ACD/Index Name]
2-benzyl-4-methyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione
313646-09-2 [RN]
3-benzyl-1-methyl-1H,2H,3H,4H,6H,7H-[1,3]thiazolo[3,2-g]purine-2,4-dione
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

BAS 00288254 [DBID]
MLS000029061 [DBID]
SMR000001337 [DBID]
ZINC00359912 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 572.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 300.2±32.9 °C
    Index of Refraction: 1.775
    Molar Refractivity: 85.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 2.66
    ACD/BCF (pH 5.5): 61.80
    ACD/KOC (pH 5.5): 665.95
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 61.89
    ACD/KOC (pH 7.4): 666.90
    Polar Surface Area: 84 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 68.1±7.0 dyne/cm
    Molar Volume: 205.3±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-012  (Modified Grain method)
    Subcooled liquid VP: 6.37E-010 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):  34.14
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.417E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -11.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7260
   Biowin2 (Non-Linear Model)     :   0.5851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5265  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3991  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1978
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2502
 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):  8.49E-008 Pa (6.37E-010 mm Hg)
  Log Koa (Koawin est  ): 14.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.3 
       Octanol/air (Koa) model:  126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.7022 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.435 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    :  151.9
      Log Koc:  2.181 

 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 = 1.528 (BCF = 33.76)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.798E+010  hours   (1.166E+009 days)
    Half-Life from Model Lake : 3.052E+011  hours   (1.272E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.000647        4.87         1000       
   Water     13.3            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.238           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


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