ChemSpider 2D Image | 7-(Methylsulfanyl)-3-phenyl-4,7-dihydro[1,3]thiazolo[4,5-d]pyrimidine-2(3H)-thione | C12H11N3S3

7-(Methylsulfanyl)-3-phenyl-4,7-dihydro[1,3]thiazolo[4,5-d]pyrimidine-2(3H)-thione

  • Molecular FormulaC12H11N3S3
  • Average mass293.431 Da
  • Monoisotopic mass293.011505 Da
  • ChemSpider ID331527

More details:

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

7-(Methylsulfanyl)-3-phenyl-4,7-dihydro[1,3]thiazolo[4,5-d]pyrimidin-2(3H)-thion [German] [ACD/IUPAC Name]
7-(Methylsulfanyl)-3-phenyl-4,7-dihydro[1,3]thiazolo[4,5-d]pyrimidine-2(3H)-thione [ACD/IUPAC Name]
7-(Méthylsulfanyl)-3-phényl-4,7-dihydro[1,3]thiazolo[4,5-d]pyrimidine-2(3H)-thione [French] [ACD/IUPAC Name]
Thiazolo[4,5-d]pyrimidine-2(3H)-thione, 4,7-dihydro-7-(methylthio)-3-phenyl- [ACD/Index Name]
7-(Methylthio)-3-phenyl-6,7-dihydro[1,3]thiazolo[4,5-d]pyrimidine-2(3H)-thione

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

AIDS139921 [DBID]
AIDS-139921 [DBID]
NCI60_017581 [DBID]
NSC650583 [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: 461.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 232.6±31.5 °C
Index of Refraction: 1.783
Molar Refractivity: 83.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 79.92
ACD/KOC (pH 5.5): 800.59
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 79.99
ACD/KOC (pH 7.4): 801.30
Polar Surface Area: 110 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 59.1±7.0 dyne/cm
Molar Volume: 197.3±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-011  (Modified Grain method)
    Subcooled liquid VP: 3.12E-009 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):  380.4
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52693 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.989E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -3.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8155
   Biowin2 (Non-Linear Model)     :   0.8390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5260  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6229  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1379
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5764
 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):  4.16E-007 Pa (3.12E-009 mm Hg)
  Log Koa (Koawin est  ): 5.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.21 
       Octanol/air (Koa) model:  2.85E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  2.28E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.6513 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.841 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1141
      Log Koc:  3.057 

 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 = 0.695 (BCF = 4.954)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      75.49  hours   (3.145 days)
    Half-Life from Model Lake :      967.2  hours   (40.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  percent
    Total to Air:                0.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.122           1.57         1000       
   Water     34.1            900          1000       
   Soil      65.7            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 710 hr

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