ChemSpider 2D Image | N-Cyclohexyl-2-{[(4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}acetamide | C19H25N3O2S2

N-Cyclohexyl-2-{[(4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}acetamide

  • Molecular FormulaC19H25N3O2S2
  • Average mass391.551 Da
  • Monoisotopic mass391.138824 Da
  • ChemSpider ID1096920

More details:






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

Acetamide, N-cyclohexyl-2-[[(3,4,5,6,7,8-hexahydro-4-oxo[1]benzothieno[2,3-d]pyrimidin-2-yl)methyl]thio]- [ACD/Index Name]
N-Cyclohexyl-2-{[(4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-{[(4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}acetamide [ACD/IUPAC Name]
N-Cyclohexyl-2-{[(4-oxo-3,4,5,6,7,8-hexahydro[1]benzothiéno[2,3-d]pyrimidin-2-yl)méthyl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
333784-65-9 [RN]
Acetamide, N-cyclohexyl-2-[[(5,6,7,8-tetrahydro-4-hydroxy[1]benzothieno[2,3-d]pyrimidin-2-yl)methyl]thio]-
C19H25N3O2S2
N-cyclohexyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
N-Cyclohexyl-2-{[(4-hydroxy-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}acetamide
N-cyclohexyl-2-{[(4-hydroxy-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)methyl]thio}acetamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.747
Molar Refractivity: 106.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 258.18
ACD/KOC (pH 5.5): 1853.73
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 258.12
ACD/KOC (pH 7.4): 1853.32
Polar Surface Area: 124 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 63.1±7.0 dyne/cm
Molar Volume: 262.0±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  705.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.88E-017  (Modified Grain method)
    Subcooled liquid VP: 1.19E-013 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):  0.09859
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  153.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.118E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -12.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0908
   Biowin2 (Non-Linear Model)     :   0.9818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0758  (months      )
   Biowin4 (Primary Survey Model) :   3.5566  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0615
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2919
 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):  1.59E-011 Pa (1.19E-013 mm Hg)
  Log Koa (Koawin est  ): 18.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+005 
       Octanol/air (Koa) model:  4.9E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.9032 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.634E+004
      Log Koc:  4.421 

 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 = 3.397 (BCF = 2497)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.526E+011  hours   (1.886E+010 days)
    Half-Life from Model Lake : 4.937E+012  hours   (2.057E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       0.04            3.78         1000       
   Water     5.94            1.44e+003    1000       
   Soil      58.4            2.88e+003    1000       
   Sediment  35.6            1.3e+004     0          
     Persistence Time: 3.01e+003 hr




                    

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