ChemSpider 2D Image | 3-(2-Methyl-2-propen-1-yl)-2-thioxo-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one | C14H16N2OS2

3-(2-Methyl-2-propen-1-yl)-2-thioxo-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one

  • Molecular FormulaC14H16N2OS2
  • Average mass292.420 Da
  • Monoisotopic mass292.070404 Da
  • ChemSpider ID607410

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

[1]Benzothieno[2,3-d]pyrimidin-4(1H)-one, 2,3,5,6,7,8-hexahydro-3-(2-methyl-2-propen-1-yl)-2-thioxo- [ACD/Index Name]
[1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-2-mercapto-3-(2-methyl-2-propen-1-yl)-
3-(2-Methyl-2-propen-1-yl)-2-thioxo-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
3-(2-Methyl-2-propen-1-yl)-2-thioxo-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]
3-(2-Méthyl-2-propén-1-yl)-2-thioxo-2,3,5,6,7,8-hexahydro[1]benzothiéno[2,3-d]pyrimidin-4(1H)-one [French] [ACD/IUPAC Name]
2-Mercapto-3-(2-methyl-allyl)-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one
3-(2-methyl-2-propenyl)-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
3-(2-Methyl-allyl)-2-thioxo-2,3,5,6,7,8-hexahydro-1H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one
3-(2-methylprop-2-en-1-yl)-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
3-(2-methylprop-2-en-1-yl)-2-thioxo-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-512/12673300 [DBID]
BAS 00435729 [DBID]
ZINC00073369 [DBID]
ZINC00536238 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 475.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.9±3.0 kJ/mol
    Flash Point: 241.2±31.5 °C
    Index of Refraction: 1.674
    Molar Refractivity: 81.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 325.67
    ACD/KOC (pH 5.5): 2189.05
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 325.63
    ACD/KOC (pH 7.4): 2188.78
    Polar Surface Area: 93 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 65.4±5.0 dyne/cm
    Molar Volume: 216.8±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-010  (Modified Grain method)
    Subcooled liquid VP: 4.35E-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):  2.341
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028984 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.90E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.004E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -7.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1380
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2948  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6997  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0857
   Biowin6 (MITI Non-Linear Model):   0.0318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9839
 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):  5.8E-006 Pa (4.35E-008 mm Hg)
  Log Koa (Koawin est  ): 12.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.517 
       Octanol/air (Koa) model:  0.262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.4891 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.954 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  176.8
      Log Koc:  2.248 

 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 = 2.694 (BCF = 493.9)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.9E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.697E+006  hours   (7.071E+004 days)
    Half-Life from Model Lake : 1.851E+007  hours   (7.713E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.0268          0.896        1000       
   Water     14.3            900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  8.7             8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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