ChemSpider 2D Image | 2-(2-Cyclohexen-1-ylsulfanyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one | C14H16N2OS2

2-(2-Cyclohexen-1-ylsulfanyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC14H16N2OS2
  • Average mass292.420 Da
  • Monoisotopic mass292.070404 Da
  • ChemSpider ID2153876

More details:

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

2-(2-Cyclohexen-1-ylsulfanyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
2-(2-Cyclohexen-1-ylsulfanyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
2-(2-Cyclohexén-1-ylsulfanyl)-5,6-diméthylthiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
2-(cyclohex-2-en-1-ylsulfanyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one
Thieno[2,3-d]pyrimidin-4(3H)-one, 2-(2-cyclohexen-1-ylthio)-5,6-dimethyl- [ACD/Index Name]
2-(2-cyclohexen-1-ylthio)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one
2-(cyclohex-2-en-1-ylthio)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one
2-(Cyclohex-2-enylsulfanyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
2-cyclohex-2-en-1-ylsulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
2-cyclohex-2-enylthio-5,6-dimethyl-3-hydrothiopheno[2,3-d]pyrimidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/37305023 [DBID]
BIM-0039311.P001 [DBID]
CBMicro_039068 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.721
    Molar Refractivity: 81.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 3.18
    ACD/BCF (pH 5.5): 153.04
    ACD/KOC (pH 5.5): 1274.91
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 152.60
    ACD/KOC (pH 7.4): 1271.24
    Polar Surface Area: 95 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 54.0±7.0 dyne/cm
    Molar Volume: 206.5±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-011  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  0.8397
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.008 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.582E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -9.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9278
   Biowin2 (Non-Linear Model)     :   0.9371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3491  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4942  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1358
   Biowin6 (MITI Non-Linear Model):   0.0223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9430
 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):  2.41E-007 Pa (1.81E-009 mm Hg)
  Log Koa (Koawin est  ): 14.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.4 
       Octanol/air (Koa) model:  124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.9607 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.235 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.457E+004
      Log Koc:  4.163 

 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 = 3.095 (BCF = 1245)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.43E+008  hours   (1.013E+007 days)
    Half-Life from Model Lake : 2.651E+009  hours   (1.105E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.0117          0.883        1000       
   Water     9.95            900          1000       
   Soil      70.5            1.8e+003     1000       
   Sediment  19.5            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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