ChemSpider 2D Image | 5-(p-Tolyl)thieno[2,3-d]pyrimidine-4(3H)-thione | C13H10N2S2

5-(p-Tolyl)thieno[2,3-d]pyrimidine-4(3H)-thione

  • Molecular FormulaC13H10N2S2
  • Average mass258.362 Da
  • Monoisotopic mass258.028534 Da
  • ChemSpider ID635454

More details:

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

307512-34-1 [RN]
5-(4-Methylphenyl)thieno[2,3-d]pyrimidin-4(3H)-thion [German] [ACD/IUPAC Name]
5-(4-Methylphenyl)thieno[2,3-d]pyrimidine-4(3H)-thione [ACD/IUPAC Name]
5-(4-Méthylphényl)thiéno[2,3-d]pyrimidine-4(3H)-thione [French] [ACD/IUPAC Name]
5-(p-Tolyl)thieno[2,3-d]pyrimidine-4(3H)-thione
Thieno[2,3-d]pyrimidine-4(3H)-thione, 5-(4-methylphenyl)- [ACD/Index Name]
5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidine-4-thione
5-(4-METHYLPHENYL)THIENO(2,3-D)PYRIMIDINE-4(3H)-THIONE
5-(4-methylphenyl)thiopheno[2,3-d]pyrimidine-4-thiol
5-(p-tolyl)thieno[2,3-d]pyrimidine-4-thiol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Enamine_001098 [DBID]
MLS000388581 [DBID]
SMR000254754 [DBID]
ZINC00137235 [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: 418.5±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.2±3.0 kJ/mol
    Flash Point: 206.9±29.3 °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): 333.40
    ACD/KOC (pH 5.5): 2225.42
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 307.40
    ACD/KOC (pH 7.4): 2051.82
    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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-010  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  740.9
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.503 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.42E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.442E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -4.518  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8894
   Biowin2 (Non-Linear Model)     :   0.9314
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4992  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6119  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1631
   Biowin6 (MITI Non-Linear Model):   0.0336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5194
 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):  2.61E-006 Pa (1.96E-008 mm Hg)
  Log Koa (Koawin est  ): 6.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15 
       Octanol/air (Koa) model:  4.15E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  3.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.6286 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4080
      Log Koc:  3.611 

 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 = 0.614 (BCF = 4.114)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  7.42E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1270  hours   (52.91 days)
    Half-Life from Model Lake : 1.399E+004  hours   (582.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0729          1.07         1000       
   Water     36.9            900          1000       
   Soil      63              1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 729 hr

    Click to predict properties on the Chemicalize site


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