ChemSpider 2D Image | 6-Methyl-3-phenyl-2-thioxo-2,3-dihydro-6H-thiazolo[4,5-d]pyrimidin-7-one | C12H9N3OS2

6-Methyl-3-phenyl-2-thioxo-2,3-dihydro-6H-thiazolo[4,5-d]pyrimidin-7-one

  • Molecular FormulaC12H9N3OS2
  • Average mass275.349 Da
  • Monoisotopic mass275.018707 Da
  • ChemSpider ID541871

More details:

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

6-Methyl-3-phenyl-2-thioxo-2,3-dihydro[1,3]thiazolo[4,5-d]pyrimidin-7(6H)-on [German] [ACD/IUPAC Name]
6-Methyl-3-phenyl-2-thioxo-2,3-dihydro[1,3]thiazolo[4,5-d]pyrimidin-7(6H)-one [ACD/IUPAC Name]
6-Méthyl-3-phényl-2-thioxo-2,3-dihydro[1,3]thiazolo[4,5-d]pyrimidin-7(6H)-one [French] [ACD/IUPAC Name]
6-Methyl-3-phenyl-2-thioxo-2,3-dihydro-6H-thiazolo[4,5-d]pyrimidin-7-one
Thiazolo[4,5-d]pyrimidin-7(6H)-one, 2,3-dihydro-6-methyl-3-phenyl-2-thioxo- [ACD/Index Name]
6-methyl-3-phenyl-2-thioxo-6-hydro-1,3-thiazolino[4,5-d]pyrimidin-7-one

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

A2622/0111536 [DBID]
EU-0086192 [DBID]
ZINC00089837 [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: 399.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 195.5±30.7 °C
Index of Refraction: 1.765
Molar Refractivity: 77.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.23
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 2.76
ACD/KOC (pH 5.5): 72.06
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.76
ACD/KOC (pH 7.4): 72.06
Polar Surface Area: 93 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 59.8±7.0 dyne/cm
Molar Volume: 186.2±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-009  (Modified Grain method)
    Subcooled liquid VP: 8.57E-008 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):  2408
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80894 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.670E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -6.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0342
   Biowin2 (Non-Linear Model)     :   0.9900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5118  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8544  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0301
   Biowin6 (MITI Non-Linear Model):   0.0259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0309
 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):  1.14E-005 Pa (8.57E-008 mm Hg)
  Log Koa (Koawin est  ): 7.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.263 
       Octanol/air (Koa) model:  1.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  0.00135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.4881 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.493 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): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  150.9
      Log Koc:  2.179 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.737E+005  hours   (1.14E+004 days)
    Half-Life from Model Lake : 2.986E+006  hours   (1.244E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.192           4.83         1000       
   Water     44.7            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0944          8.1e+003     0          
     Persistence Time: 770 hr

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