ChemSpider 2D Image | Methyl 4-({[5-chloro-2-(methylsulfanyl)-4-pyrimidinyl]carbonyl}amino)benzoate | C14H12ClN3O3S

Methyl 4-({[5-chloro-2-(methylsulfanyl)-4-pyrimidinyl]carbonyl}amino)benzoate

  • Molecular FormulaC14H12ClN3O3S
  • Average mass337.781 Da
  • Monoisotopic mass337.028778 Da
  • ChemSpider ID12197275

More details:

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

4-({[5-Chloro-2-(méthylsulfanyl)-4-pyrimidinyl]carbonyl}amino)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[5-chloro-2-(methylthio)-4-pyrimidinyl]carbonyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-({[5-chloro-2-(methylsulfanyl)-4-pyrimidinyl]carbonyl}amino)benzoate [ACD/IUPAC Name]
Methyl-4-({[5-chlor-2-(methylsulfanyl)-4-pyrimidinyl]carbonyl}amino)benzoat [German] [ACD/IUPAC Name]
879957-90-1 [RN]
methyl 4-({[5-chloro-2-(methylsulfanyl)pyrimidin-4-yl]carbonyl}amino)benzoate
methyl 4-({[5-chloro-2-(methylthio)pyrimidin-4-yl]carbonyl}amino)benzoate
methyl 4-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]benzoate
methyl 4-[(5-chloro-2-methylthiopyrimidin-4-yl)carbonylamino]benzoate
methyl 4-[5-chloro-2-(methylsulfanyl)pyrimidine-4-amido]benzoate
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 446.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 223.7±27.3 °C
    Index of Refraction: 1.639
    Molar Refractivity: 84.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 77.02
    ACD/KOC (pH 5.5): 779.91
    ACD/LogD (pH 7.4): 2.78
    ACD/BCF (pH 7.4): 76.52
    ACD/KOC (pH 7.4): 774.83
    Polar Surface Area: 106 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 69.3±5.0 dyne/cm
    Molar Volume: 233.5±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-010  (Modified Grain method)
    Subcooled liquid VP: 2.4E-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):  11
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  893.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.535E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -12.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7886
   Biowin2 (Non-Linear Model)     :   0.9511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3321  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6294  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2257
   Biowin6 (MITI Non-Linear Model):   0.0301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5985
 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):  3.2E-006 Pa (2.4E-008 mm Hg)
  Log Koa (Koawin est  ): 16.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  3.43E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3581 E-12 cm3/molecule-sec
      Half-Life =     1.996 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.955 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.41
      Log Koc:  1.980 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.886E-002  L/mol-sec
  Kb Half-Life at pH 8:     136.296  days   
  Kb Half-Life at pH 7:       3.732  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.846 (BCF = 70.22)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.006E+011  hours   (1.252E+010 days)
    Half-Life from Model Lake : 3.279E+012  hours   (1.366E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       1.42e-006       47.9         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.554           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement