ChemSpider 2D Image | N-Benzyl-5-chloro-N-(1,1-dioxidotetrahydro-3-thiophenyl)-2-(propylsulfonyl)-4-pyrimidinecarboxamide | C19H22ClN3O5S2

N-Benzyl-5-chloro-N-(1,1-dioxidotetrahydro-3-thiophenyl)-2-(propylsulfonyl)-4-pyrimidinecarboxamide

  • Molecular FormulaC19H22ClN3O5S2
  • Average mass471.978 Da
  • Monoisotopic mass471.068939 Da
  • ChemSpider ID11982135

More details:

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

4-Pyrimidinecarboxamide, 5-chloro-N-(phenylmethyl)-2-(propylsulfonyl)-N-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
N-Benzyl-5-chlor-N-(1,1-dioxidotetrahydro-3-thiophenyl)-2-(propylsulfonyl)-4-pyrimidincarboxamid [German] [ACD/IUPAC Name]
N-Benzyl-5-chloro-N-(1,1-dioxidotetrahydro-3-thiophenyl)-2-(propylsulfonyl)-4-pyrimidinecarboxamide [ACD/IUPAC Name]
N-benzyl-5-chloro-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(propylsulfonyl)pyrimidine-4-carboxamide
N-Benzyl-5-chloro-N-(1,1-dioxydotétrahydro-3-thiophényl)-2-(propylsulfonyl)-4-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
5-Chloro-2-(propane-1-sulfonyl)-pyrimidine-4-carboxylic acid benzyl-(1,1-dioxo-tetrahydro-1λ*6*-thiophen-3-yl)-amide
880791-31-1 [RN]
N-(1,1-dioxothiolan-3-yl)[5-chloro-2-(propylsulfonyl)pyrimidin-4-yl]-N-benzylcarboxamide
N-benzyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-propylsulfonylpyrimidine-4-carboxamide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 770.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.1±3.0 kJ/mol
Flash Point: 419.6±35.7 °C
Index of Refraction: 1.633
Molar Refractivity: 113.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.21
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 3.02
ACD/KOC (pH 5.5): 76.75
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 3.02
ACD/KOC (pH 7.4): 76.75
Polar Surface Area: 131 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 72.2±5.0 dyne/cm
Molar Volume: 316.9±5.0 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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-014  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  106.1
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6219.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.528E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -16.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6787
   Biowin2 (Non-Linear Model)     :   0.2282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9174  (months      )
   Biowin4 (Primary Survey Model) :   3.2118  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3947
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8440
 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):  1.84E-009 Pa (1.38E-011 mm Hg)
  Log Koa (Koawin est  ): 18.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E+003 
       Octanol/air (Koa) model:  2.51E+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 =  54.0586 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.374 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    :  5401
      Log Koc:  3.733 

 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 = 0.209 (BCF = 1.619)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.514E+015  hours   (1.464E+014 days)
    Half-Life from Model Lake : 3.833E+016  hours   (1.597E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       4.55e-007       4.75         1000       
   Water     40.7            1.44e+003    1000       
   Soil      59.2            2.88e+003    1000       
   Sediment  0.0912          1.3e+004     0          
     Persistence Time: 1.34e+003 hr

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