ChemSpider 2D Image | [(3-Cyclohexyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile | C18H21N3OS2

[(3-Cyclohexyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile

  • Molecular FormulaC18H21N3OS2
  • Average mass359.509 Da
  • Monoisotopic mass359.112610 Da
  • ChemSpider ID572299

More details:

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

[(3-Cyclohexyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitril [German] [ACD/IUPAC Name]
[(3-Cyclohexyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile [ACD/IUPAC Name]
[(3-Cyclohexyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothiéno[2,3-d]pyrimidin-2-yl)sulfanyl]acétonitrile [French] [ACD/IUPAC Name]
Acetonitrile, 2-[(3-cyclohexyl-3,4,5,6,7,8-hexahydro-4-oxo[1]benzothieno[2,3-d]pyrimidin-2-yl)thio]- [ACD/Index Name]
(3-Cyclohexyl-4-oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidin-2-ylsulfanyl)-acetonitrile
2-(3-cyclohexyl-4-oxo-3,5,6,7,8-pentahydrobenzo[b]thiopheno[2,3-d]pyrimidin-2-ylthio)ethanenitrile
2-[(3-CYCLOHEXYL-4-OXO-5,6,7,8-TETRAHYDRO-[1]BENZOTHIOLO[2,3-D]PYRIMIDIN-2-YL)SULFANYL]ACETONITRILE
351342-31-9 [RN]

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

MLS000030560 [DBID]
SMR000039168 [DBID]
ZINC02230220 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 586.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.6±3.0 kJ/mol
    Flash Point: 308.8±32.9 °C
    Index of Refraction: 1.751
    Molar Refractivity: 100.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.41
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 703.72
    ACD/KOC (pH 5.5): 3799.90
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 703.72
    ACD/KOC (pH 7.4): 3799.90
    Polar Surface Area: 110 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 63.1±7.0 dyne/cm
    Molar Volume: 246.9±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-011  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  0.1713
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.282 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.397E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -12.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2029
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1184  (months      )
   Biowin4 (Primary Survey Model) :   3.3322  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0706
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7500
 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):  2.84E-007 Pa (2.13E-009 mm Hg)
  Log Koa (Koawin est  ): 17.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.6 
       Octanol/air (Koa) model:  1.65E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.8627 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.181 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.059E+004
      Log Koc:  4.025 

 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 = 3.119 (BCF = 1316)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.344E+011  hours   (1.393E+010 days)
    Half-Life from Model Lake : 3.648E+012  hours   (1.52E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       8.43e-006       4.36         1000       
   Water     6.31            1.44e+003    1000       
   Soil      76              2.88e+003    1000       
   Sediment  17.6            1.3e+004     0          
     Persistence Time: 3.46e+003 hr

    Click to predict properties on the Chemicalize site


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