ChemSpider 2D Image | Ethyl 4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidine-5-carboxylate | C18H22FN3O4S

Ethyl 4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidine-5-carboxylate

  • Molecular FormulaC18H22FN3O4S
  • Average mass395.448 Da
  • Monoisotopic mass395.131500 Da
  • ChemSpider ID11282225

More details:

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

147118-30-7 [RN]
4-(4-Fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinecarboxylic acid ethyl ester
4-(4-Fluorophényl)-6-isopropyl-2-[méthyl(méthylsulfonyl)amino]-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinecarboxylate
Ethyl 4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidine-5-carboxylate
Ethyl 4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl-4-(4-fluorphenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
[147118-30-7] [RN]
1189696-04-5 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 560.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 292.8±32.9 °C
    Index of Refraction: 1.552
    Molar Refractivity: 98.7±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.12
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 97.91
    ACD/KOC (pH 5.5): 926.05
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 97.91
    ACD/KOC (pH 7.4): 926.05
    Polar Surface Area: 98 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 308.9±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-010  (Modified Grain method)
    Subcooled liquid VP: 3.01E-008 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):  3.85
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  472.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.203E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -5.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0219
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9837  (months      )
   Biowin4 (Primary Survey Model) :   3.4511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0286
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1730
 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):  4.01E-006 Pa (3.01E-008 mm Hg)
  Log Koa (Koawin est  ): 8.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.748 
       Octanol/air (Koa) model:  0.000236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.0185 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4445 E-12 cm3/molecule-sec
      Half-Life =     1.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1679
      Log Koc:  3.225 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.941 (BCF = 87.22)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.702E+004  hours   (709.3 days)
    Half-Life from Model Lake : 1.859E+005  hours   (7745 days)

 Removal In Wastewater Treatment:
    Total removal:              11.54  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.238           27.2         1000       
   Water     11.5            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  0.827           1.3e+004     0          
     Persistence Time: 2.15e+003 hr

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