ChemSpider 2D Image | 2-[(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanyl]-N,N-dicyclohexylacetamide | C24H32N4O2S

2-[(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanyl]-N,N-dicyclohexylacetamide

  • Molecular FormulaC24H32N4O2S
  • Average mass440.602 Da
  • Monoisotopic mass440.224609 Da
  • ChemSpider ID1056760

More details:

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

2-[(6-Amino-4-oxo-1-phenyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N,N-dicyclohexylacetamid [German] [ACD/IUPAC Name]
2-[(6-Amino-4-oxo-1-phenyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N,N-dicyclohexylacetamide [ACD/IUPAC Name]
2-[(6-Amino-4-oxo-1-phényl-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N,N-dicyclohexylacétamide [French] [ACD/IUPAC Name]
2-[(6-amino-4-oxo-1-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]-N,N-dicyclohexylacetamide
2-[(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanyl]-N,N-dicyclohexylacetamide
Acetamide, 2-[(6-amino-1,4-dihydro-4-oxo-1-phenyl-2-pyrimidinyl)thio]-N,N-dicyclohexyl- [ACD/Index Name]
2-(6-Amino-4-oxo-1-phenyl-1,4-dihydro-pyrimidin-2-ylsulfanyl)-N,N-dicyclohexyl-acetamide
2-(6-amino-4-oxo-1-phenylhydropyrimidin-2-ylthio)-N,N-dicyclohexylacetamide
2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N,N-dicyclohexylacetamide
2-[(6-amino-4-oxo-1-phenyl-1,4-dihydro-2-pyrimidinyl)thio]-N,N-dicyclohexylacetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000538908 [DBID]
SMR000144745 [DBID]
ZINC01069764 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 607.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.1±34.3 °C
    Index of Refraction: 1.667
    Molar Refractivity: 125.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.40
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 331.90
    ACD/KOC (pH 5.5): 2218.92
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 331.91
    ACD/KOC (pH 7.4): 2218.98
    Polar Surface Area: 104 Å2
    Polarizability: 49.7±0.5 10-24cm3
    Surface Tension: 55.2±7.0 dyne/cm
    Molar Volume: 336.7±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-014  (Modified Grain method)
    Subcooled liquid VP: 2.15E-011 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):  0.2992
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.48E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.739E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -12.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0299
   Biowin2 (Non-Linear Model)     :   0.9131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2177  (months      )
   Biowin4 (Primary Survey Model) :   3.4656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1199
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9822
 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):  2.87E-009 Pa (2.15E-011 mm Hg)
  Log Koa (Koawin est  ): 16.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+003 
       Octanol/air (Koa) model:  1.78E+004 
   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 = 104.7275 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.226 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  1.159E+005
      Log Koc:  5.064 

 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 = 2.687 (BCF = 486.4)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.449E+011  hours   (6.039E+009 days)
    Half-Life from Model Lake : 1.581E+012  hours   (6.588E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.00278         2.41         1000       
   Water     8.07            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  6.31            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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