ChemSpider 2D Image | N-(3-Chloro-4-methoxyphenyl)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydro-2-pyrimidinyl]sulfanyl}acetamide | C20H14Cl2N4O3S

N-(3-Chloro-4-methoxyphenyl)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydro-2-pyrimidinyl]sulfanyl}acetamide

  • Molecular FormulaC20H14Cl2N4O3S
  • Average mass461.321 Da
  • Monoisotopic mass460.016357 Da
  • ChemSpider ID20530384

More details:

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

Acetamide, N-(3-chloro-4-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-1,6-dihydro-6-oxo-2-pyrimidinyl]thio]- [ACD/Index Name]
N-(3-Chlor-4-methoxyphenyl)-2-{[4-(4-chlorphenyl)-5-cyan-6-oxo-1,6-dihydro-2-pyrimidinyl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(3-Chloro-4-methoxyphenyl)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydro-2-pyrimidinyl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(3-Chloro-4-méthoxyphényl)-2-{[4-(4-chlorophényl)-5-cyano-6-oxo-1,6-dihydro-2-pyrimidinyl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
1012014-81-1 [RN]
N-(3-chloro-4-methoxyphenyl)-2-[[6-(4-chlorophenyl)-5-cyano-4-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
N-(3-CHLORO-4-METHOXYPHENYL)-2-{[4-(4-CHLOROPHENYL)-5-CYANO-6-OXO-1H-PYRIMIDIN-2-YL]SULFANYL}ACETAMIDE

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: 1.678
Molar Refractivity: 118.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 15.27
ACD/KOC (pH 5.5): 103.81
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 3.29
ACD/KOC (pH 7.4): 22.37
Polar Surface Area: 129 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 56.7±7.0 dyne/cm
Molar Volume: 313.0±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  788.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  347.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-019  (Modified Grain method)
    Subcooled liquid VP: 6.61E-016 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):  0.2147
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.77 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.902E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -18.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0223
   Biowin2 (Non-Linear Model)     :   0.9910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5176  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0205
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6478
 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):  8.81E-014 Pa (6.61E-016 mm Hg)
  Log Koa (Koawin est  ): 23.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4E+007 
       Octanol/air (Koa) model:  2.78E+010 
   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 =  26.0345 E-12 cm3/molecule-sec
      Half-Life =     0.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.930 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 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    :  2.477E+004
      Log Koc:  4.394 

 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 = 2.460 (BCF = 288.4)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.623E+017  hours   (1.926E+016 days)
    Half-Life from Model Lake : 5.044E+018  hours   (2.101E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       1.91e-005       9.5          1000       
   Water     3.95            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  2.21            3.89e+004    0          
     Persistence Time: 8.2e+003 hr

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