ChemSpider 2D Image | N-Cyclohexyl-4-[(4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanamide | C19H25N3O2S2

N-Cyclohexyl-4-[(4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanamide

  • Molecular FormulaC19H25N3O2S2
  • Average mass391.551 Da
  • Monoisotopic mass391.138824 Da
  • ChemSpider ID1288125

More details:

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

Butanamide, N-cyclohexyl-4-[(3,5,6,7-tetrahydro-4-oxo-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)thio]- [ACD/Index Name]
N-Cyclohexyl-4-[(4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-4-[(4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanamide [ACD/IUPAC Name]
N-Cyclohexyl-4-[(4-oxo-3,5,6,7-tétrahydro-4H-cyclopenta[4,5]thiéno[2,3-d]pyrimidin-2-yl)sulfanyl]butanamide [French] [ACD/IUPAC Name]
613219-39-9 [RN]
N-cyclohexyl-4-(4-oxo(3,5,6,7-tetrahydrocyclopenta[1,2-d]pyrimidino[4,5-b]thio phen-2-ylthio))butanamide
N-cyclohexyl-4-(4-oxo(3,5,6,7-tetrahydrocyclopenta[1,2-d]pyrimidino[4,5-b]thiophen-2-ylthio))butanamide
N-Cyclohexyl-4-(4-oxo-2,3,4,5-tetrahydro-1H-8-thia-5,7-diaza-cyclopenta[a]inden-6-ylsulfanyl)-butyramide
N-cyclohexyl-4-[(1-oxo-2,6,7,8-tetrahydrocyclopenta[2,3]thieno[2,4-b]pyrimidin-3-yl)sulfanyl]butanamide
YMHYAXRYTINIMH-UHFFFAOYSA-N

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

AF-399/42027770 [DBID]
ZINC01805050 [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:
    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: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.86
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 303.45
    ACD/KOC (pH 5.5): 2081.04
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 302.69
    ACD/KOC (pH 7.4): 2075.79
    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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  704.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.54E-017  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  0.1945
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  125.76 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]:  2.262E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -12.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.960
      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)    :  -0.0318
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1459
 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):  1.69E-011 Pa (1.27E-013 mm Hg)
  Log Koa (Koawin est  ): 17.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+005 
       Octanol/air (Koa) model:  2.24E+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 =  65.0324 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.974 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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 = 3.131 (BCF = 1353)
       log Kow used: 4.98 (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:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.0474          3.95         1000       
   Water     7.88            1.44e+003    1000       
   Soil      69.1            2.88e+003    1000       
   Sediment  23              1.3e+004     0          
     Persistence Time: 2.58e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement