ChemSpider 2D Image | 6-Methyl-5-phenylthieno[2,3-d]pyrimidine-4(3H)-thione | C13H10N2S2

6-Methyl-5-phenylthieno[2,3-d]pyrimidine-4(3H)-thione

  • Molecular FormulaC13H10N2S2
  • Average mass258.362 Da
  • Monoisotopic mass258.028534 Da
  • ChemSpider ID620233

More details:

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

6-Methyl-5-phenylthieno[2,3-d]pyrimidin-4(3H)-thion [German] [ACD/IUPAC Name]
6-Methyl-5-phenylthieno[2,3-d]pyrimidine-4(3H)-thione [ACD/IUPAC Name]
6-Méthyl-5-phénylthiéno[2,3-d]pyrimidine-4(3H)-thione [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidine-4(3H)-thione, 6-methyl-5-phenyl- [ACD/Index Name]
6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidine-4-thione
6-methyl-5-phenyl-3-hydrothiopheno[2,3-d]pyrimidine-4-thione

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

Enamine_004008 [DBID]
ZINC00102658 [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: 404.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 198.1±31.5 °C
Index of Refraction: 1.740
Molar Refractivity: 75.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 333.36
ACD/KOC (pH 5.5): 2225.14
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 304.54
ACD/KOC (pH 7.4): 2032.78
Polar Surface Area: 85 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 188.1±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-011  (Modified Grain method)
    Subcooled liquid VP: 6.84E-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):  425.9
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  417.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.063E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -6.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0175
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5212  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6168  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1652
   Biowin6 (MITI Non-Linear Model):   0.0367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3231
 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):  9.12E-007 Pa (6.84E-009 mm Hg)
  Log Koa (Koawin est  ): 10.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29 
       Octanol/air (Koa) model:  0.00298 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.192 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.9878 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.310 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6263
      Log Koc:  3.797 

 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 = 1.740 (BCF = 54.94)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.158E+005  hours   (1.316E+004 days)
    Half-Life from Model Lake : 3.445E+006  hours   (1.436E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.0967          2.62         1000       
   Water     17.8            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  0.595           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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