ChemSpider 2D Image | 4-Chloro-N'-(3-cyclohexyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)benzohydrazide | C23H25ClN4O2S

4-Chloro-N'-(3-cyclohexyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)benzohydrazide

  • Molecular FormulaC23H25ClN4O2S
  • Average mass456.988 Da
  • Monoisotopic mass456.138672 Da
  • ChemSpider ID1436772

More details:

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

4-Chlor-N'-(3-cyclohexyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)benzohydrazid [German] [ACD/IUPAC Name]
4-Chloro-N'-(3-cyclohexyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)benzohydrazide [ACD/IUPAC Name]
4-Chloro-N'-(3-cyclohexyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothiéno[2,3-d]pyrimidin-2-yl)benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 4-chloro-, 2-(3-cyclohexyl-3,4,5,6,7,8-hexahydro-4-oxo[1]benzothieno[2,3-d]pyrimidin-2-yl)hydrazide [ACD/Index Name]
330181-66-3 [RN]
4-chloro-N'-(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzohydrazide
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.746
    Molar Refractivity: 123.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.67
    ACD/LogD (pH 5.5): 2.67
    ACD/BCF (pH 5.5): 21.76
    ACD/KOC (pH 5.5): 89.90
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 270.14
    ACD/KOC (pH 7.4): 1116.21
    Polar Surface Area: 102 Å2
    Polarizability: 48.8±0.5 10-24cm3
    Surface Tension: 62.1±7.0 dyne/cm
    Molar Volume: 303.3±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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-015  (Modified Grain method)
    Subcooled liquid VP: 1.19E-012 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):  0.009632
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  158.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.240E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -11.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5577
   Biowin2 (Non-Linear Model)     :   0.0571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9285  (months      )
   Biowin4 (Primary Survey Model) :   3.2285  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6647
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5565
 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-010 Pa (1.19E-012 mm Hg)
  Log Koa (Koawin est  ): 17.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+004 
       Octanol/air (Koa) model:  1.83E+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 = 184.1730 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.697 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   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    :  1.393E+005
      Log Koc:  5.144 

 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 = 3.939 (BCF = 8693)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.649E+010  hours   (1.52E+009 days)
    Half-Life from Model Lake : 3.981E+011  hours   (1.659E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.47  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       0.00599         0.51         1000       
   Water     2.93            1.44e+003    1000       
   Soil      37.6            2.88e+003    1000       
   Sediment  59.4            1.3e+004     0          
     Persistence Time: 3.85e+003 hr

    Click to predict properties on the Chemicalize site


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