ChemSpider 2D Image | Methyl 4-({[5-chloro-2-(propylsulfanyl)-4-pyrimidinyl]carbonyl}amino)benzoate | C16H16ClN3O3S

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

  • Molecular FormulaC16H16ClN3O3S
  • Average mass365.835 Da
  • Monoisotopic mass365.060089 Da
  • ChemSpider ID2252465

More details:






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

4-({[5-Chloro-2-(propylsulfanyl)-4-pyrimidinyl]carbonyl}amino)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[5-chloro-2-(propylthio)-4-pyrimidinyl]carbonyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-({[5-chloro-2-(propylsulfanyl)-4-pyrimidinyl]carbonyl}amino)benzoate [ACD/IUPAC Name]
methyl 4-({[5-chloro-2-(propylsulfanyl)pyrimidin-4-yl]carbonyl}amino)benzoate
Methyl-4-({[5-chlor-2-(propylsulfanyl)-4-pyrimidinyl]carbonyl}amino)benzoat [German] [ACD/IUPAC Name]
4-[(5-Chloro-2-propylsulfanyl-pyrimidine-4-carbonyl)-amino]-benzoic acid methyl ester
C16H16ClN3O3S
methyl 4-({[5-chloro-2-(propylthio)-4-pyrimidinyl]carbonyl}amino)benzoate
methyl 4-(5-chloro-2-(propylthio)pyrimidine-4-carboxamido)benzoate
methyl 4-[(5-chloro-2-propylthiopyrimidin-4-yl)carbonylamino]benzoate

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

ZINC04810716 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 467.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 236.7±27.3 °C
Index of Refraction: 1.619
Molar Refractivity: 93.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 246.36
ACD/KOC (pH 5.5): 1792.60
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 244.71
ACD/KOC (pH 7.4): 1780.63
Polar Surface Area: 106 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 64.6±5.0 dyne/cm
Molar Volume: 265.9±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.5E-011  (Modified Grain method)
    Subcooled liquid VP: 6.18E-009 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):  1.079
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.008E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -12.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7753
   Biowin2 (Non-Linear Model)     :   0.9288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2701  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5890  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2411
   Biowin6 (MITI Non-Linear Model):   0.0315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5465
 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):  8.24E-007 Pa (6.18E-009 mm Hg)
  Log Koa (Koawin est  ): 16.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.64 
       Octanol/air (Koa) model:  1.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5742 E-12 cm3/molecule-sec
      Half-Life =     0.734 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.807 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  324.6
      Log Koc:  2.511 

 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 = 2.603 (BCF = 400.6)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.775E+011  hours   (7.395E+009 days)
    Half-Life from Model Lake : 1.936E+012  hours   (8.067E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       9.51e-006       17.6         1000       
   Water     10.5            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  4.85            8.1e+003     0          
     Persistence Time: 1.94e+003 hr




                    

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