ChemSpider 2D Image | Methyl 5-{[(4-chlorophenyl)sulfanyl]acetyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate | C16H16ClNO3S

Methyl 5-{[(4-chlorophenyl)sulfanyl]acetyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate

  • Molecular FormulaC16H16ClNO3S
  • Average mass337.821 Da
  • Monoisotopic mass337.053955 Da
  • ChemSpider ID615421

More details:






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

1H-Pyrrole-3-carboxylic acid, 5-[2-[(4-chlorophenyl)thio]acetyl]-2,4-dimethyl-, methyl ester [ACD/Index Name]
5-[2-[(4-chlorophenyl)thio]-1-oxoethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid methyl ester
5-{2-[(4-Chlorophényl)sulfanyl]acétyl}-2,4-diméthyl-1H-pyrrole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-{[(4-chlorophenyl)sulfanyl]acetyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
Methyl-5-{[(4-chlorphenyl)sulfanyl]acetyl}-2,4-dimethyl-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]
c16h16clno3s
methyl 5-(2-((4-chlorophenyl)thio)acetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
methyl 5-[2-(4-chlorophenylthio)acetyl]-2,4-dimethylpyrrole-3-carboxylate

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

MLS000568434 [DBID]
SMR000154646 [DBID]
ZINC00091404 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 537.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 278.9±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 88.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2841.09
ACD/KOC (pH 5.5): 10318.10
ACD/LogD (pH 7.4): 4.85
ACD/BCF (pH 7.4): 2841.09
ACD/KOC (pH 7.4): 10318.10
Polar Surface Area: 84 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 252.0±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.43E-009  (Modified Grain method)
    Subcooled liquid VP: 4.15E-007 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):  3.459
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.224 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.083E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -11.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6946
   Biowin2 (Non-Linear Model)     :   0.7265
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2141  (months      )
   Biowin4 (Primary Survey Model) :   3.2647  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3404
   Biowin6 (MITI Non-Linear Model):   0.0677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9651
 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):  5.53E-005 Pa (4.15E-007 mm Hg)
  Log Koa (Koawin est  ): 14.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0542 
       Octanol/air (Koa) model:  228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.662 
       Mackay model           :  0.813 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.2946 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.240 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.737 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4123
      Log Koc:  3.615 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.459 (BCF = 28.78)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.249E+009  hours   (2.187E+008 days)
    Half-Life from Model Lake : 5.727E+010  hours   (2.386E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       3.54e-006       4.48         1000       
   Water     8.63            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.97            1.3e+004     0          
     Persistence Time: 2.9e+003 hr




                    

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