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Search term: MF = 'C_{16}H_{14}N_{2}OS_{2}'
ChemSpider 2D Image | 3-Allyl-2-mercapto-5-p-tolyl-3H-thieno[2,3-d]pyrimidin-4-one | C16H14N2OS2

3-Allyl-2-mercapto-5-p-tolyl-3H-thieno[2,3-d]pyrimidin-4-one

  • Molecular FormulaC16H14N2OS2
  • Average mass314.425 Da
  • Monoisotopic mass314.054749 Da
  • ChemSpider ID610856

More details:

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

3-allyl-2-mercapto-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4(3H)-one
3-Allyl-2-mercapto-5-p-tolyl-3H-thieno[2,3-d]pyrimidin-4-one
3-Allyl-5-(4-methylphenyl)-2-sulfanylthieno[2,3-d]pyrimidin-4(3H)-one
3-Allyl-5-(4-methylphenyl)-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
3-Allyl-5-(4-methylphenyl)-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]
3-Allyl-5-(4-méthylphényl)-2-thioxo-2,3-dihydrothiéno[2,3-d]pyrimidin-4(1H)-one [French] [ACD/IUPAC Name]
MFCD03964673 [MDL number]
Thieno[2,3-d]pyrimidin-4(1H)-one, 2,3-dihydro-5-(4-methylphenyl)-3-(2-propen-1-yl)-2-thioxo- [ACD/Index Name]
thieno[2,3-d]pyrimidin-4(3H)-one, 2-mercapto-5-(4-methylphenyl)-3-(2-propen-1-yl)-
301858-69-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0026907.P001 [DBID]
CBMicro_027085 [DBID]
ZINC00081332 [DBID]
ZINC00938976 [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: 465.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 235.1±31.5 °C
    Index of Refraction: 1.709
    Molar Refractivity: 89.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 347.29
    ACD/KOC (pH 5.5): 2292.08
    ACD/LogD (pH 7.4): 3.64
    ACD/BCF (pH 7.4): 347.14
    ACD/KOC (pH 7.4): 2291.13
    Polar Surface Area: 93 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 69.1±5.0 dyne/cm
    Molar Volume: 230.1±5.0 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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.52E-011  (Modified Grain method)
    Subcooled liquid VP: 7.3E-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):  4.37
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63485 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.226E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -7.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0728
   Biowin2 (Non-Linear Model)     :   0.9891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3211  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7364  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1785
   Biowin6 (MITI Non-Linear Model):   0.0308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3213
 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):  9.73E-007 Pa (7.3E-009 mm Hg)
  Log Koa (Koawin est  ): 11.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.08 
       Octanol/air (Koa) model:  0.0379 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.752 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.2510 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.475000 E-17 cm3/molecule-sec
      Half-Life =     0.330 Days (at 7E11 mol/cm3)
      Half-Life =      7.915 Hrs
   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    :  4612
      Log Koc:  3.664 

 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 = 2.333 (BCF = 215.3)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.523E+005  hours   (3.135E+004 days)
    Half-Life from Model Lake : 8.207E+006  hours   (3.42E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.0421          1.07         1000       
   Water     16.7            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  3.42            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

    Click to predict properties on the Chemicalize site


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