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Search term: MF = 'C_{16}H_{18}ClN_{3}O_{4}S'
ChemSpider 2D Image | 5-Chloro-N-(2-ethoxyphenyl)-2-(propylsulfonyl)-4-pyrimidinecarboxamide | C16H18ClN3O4S

5-Chloro-N-(2-ethoxyphenyl)-2-(propylsulfonyl)-4-pyrimidinecarboxamide

  • Molecular FormulaC16H18ClN3O4S
  • Average mass383.850 Da
  • Monoisotopic mass383.070648 Da
  • ChemSpider ID2264138

More details:

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

4-Pyrimidinecarboxamide, 5-chloro-N-(2-ethoxyphenyl)-2-(propylsulfonyl)- [ACD/Index Name]
5-Chlor-N-(2-ethoxyphenyl)-2-(propylsulfonyl)-4-pyrimidincarboxamid [German] [ACD/IUPAC Name]
5-Chloro-N-(2-ethoxyphenyl)-2-(propylsulfonyl)-4-pyrimidinecarboxamide [ACD/IUPAC Name]
5-Chloro-N-(2-éthoxyphényl)-2-(propylsulfonyl)-4-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
5-chloro-N-(2-ethoxyphenyl)-2-(propylsulfonyl)pyrimidine-4-carboxamide
[5-chloro-2-(propylsulfonyl)pyrimidin-4-yl]-N-(2-ethoxyphenyl)carboxamide
5-Chloro-2-(propane-1-sulfonyl)-pyrimidine-4-carboxylic acid (2-ethoxy-phenyl)-amide
5-chloro-N-(2-ethoxyphenyl)-2-propylsulfonylpyrimidine-4-carboxamide

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

ZINC04867956 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.581
Molar Refractivity: 94.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.59
ACD/KOC (pH 5.5): 248.56
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.33
ACD/KOC (pH 7.4): 244.34
Polar Surface Area: 107 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 282.0±3.0 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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-012  (Modified Grain method)
    Subcooled liquid VP: 7.89E-010 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):  23.42
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  558.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.893E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -13.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7244
   Biowin2 (Non-Linear Model)     :   0.6182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0320  (months      )
   Biowin4 (Primary Survey Model) :   3.4111  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0884
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5144
 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):  1.05E-007 Pa (7.89E-010 mm Hg)
  Log Koa (Koawin est  ): 16.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.5 
       Octanol/air (Koa) model:  3.82E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7310 E-12 cm3/molecule-sec
      Half-Life =     0.386 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  230.9
      Log Koc:  2.363 

 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 = 1.298 (BCF = 19.86)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.877E+012  hours   (7.822E+010 days)
    Half-Life from Model Lake : 2.048E+013  hours   (8.534E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       6.18e-006       9.26         1000       
   Water     13.7            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.139           1.3e+004     0          
     Persistence Time: 2.44e+003 hr

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