ChemSpider 2D Image | 5-Chloro-N-(1,1-dioxidotetrahydro-3-thiophenyl)-2-(ethylsulfanyl)-4-pyrimidinecarboxamide | C11H14ClN3O3S2

5-Chloro-N-(1,1-dioxidotetrahydro-3-thiophenyl)-2-(ethylsulfanyl)-4-pyrimidinecarboxamide

  • Molecular FormulaC11H14ClN3O3S2
  • Average mass335.830 Da
  • Monoisotopic mass335.016510 Da
  • ChemSpider ID12236746

More details:

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

4-Pyrimidinecarboxamide, 5-chloro-2-(ethylthio)-N-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
5-Chlor-N-(1,1-dioxidotetrahydro-3-thiophenyl)-2-(ethylsulfanyl)-4-pyrimidincarboxamid [German] [ACD/IUPAC Name]
5-Chloro-N-(1,1-dioxidotetrahydro-3-thiophenyl)-2-(ethylsulfanyl)-4-pyrimidinecarboxamide [ACD/IUPAC Name]
5-chloro-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(ethylsulfanyl)pyrimidine-4-carboxamide
5-Chloro-N-(1,1-dioxydotétrahydro-3-thiophényl)-2-(éthylsulfanyl)-4-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
5-Chloro-2-ethylsulfanyl-pyrimidine-4-carboxylic acid (1,1-dioxo-tetrahydro-1λ*6*-thiophen-3-yl)-amide
5-chloro-N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpyrimidine-4-carboxamide
880396-19-0 [RN]
N-(1,1-dioxothiolan-3-yl)(5-chloro-2-ethylthiopyrimidin-4-yl)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: 627.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 333.3±31.5 °C
    Index of Refraction: 1.623
    Molar Refractivity: 78.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.60
    ACD/LogD (pH 5.5): 0.50
    ACD/BCF (pH 5.5): 1.40
    ACD/KOC (pH 5.5): 44.35
    ACD/LogD (pH 7.4): 0.50
    ACD/BCF (pH 7.4): 1.40
    ACD/KOC (pH 7.4): 44.25
    Polar Surface Area: 123 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 71.7±5.0 dyne/cm
    Molar Volume: 221.5±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-010  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  1211
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8037e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.306E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -14.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6154
   Biowin2 (Non-Linear Model)     :   0.2527
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1962  (months      )
   Biowin4 (Primary Survey Model) :   3.4033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0245
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6037
 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):  1.81E-006 Pa (1.36E-008 mm Hg)
  Log Koa (Koawin est  ): 15.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65 
       Octanol/air (Koa) model:  265 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.1187 E-12 cm3/molecule-sec
      Half-Life =     0.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.876 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  220.3
      Log Koc:  2.343 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.559E+012  hours   (2.316E+011 days)
    Half-Life from Model Lake : 6.065E+013  hours   (2.527E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.96e-007       7.75         1000       
   Water     44              1.44e+003    1000       
   Soil      55.9            2.88e+003    1000       
   Sediment  0.0929          1.3e+004     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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