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ChemSpider 2D Image | LM-1685 | C18H16ClNO4S

LM-1685

  • Molecular FormulaC18H16ClNO4S
  • Average mass377.842 Da
  • Monoisotopic mass377.048859 Da
  • ChemSpider ID8243733

More details:

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

1-(4-Chlorobenzyl)-5-(méthylsulfonyl)-1H-indole-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Indole-2-carboxylic acid, 1-[(4-chlorophenyl)methyl]-5-(methylsulfonyl)-, methyl ester [ACD/Index Name]
LM-1685
Methyl 1-(4-chlorobenzyl)-5-(methylsulfonyl)-1H-indole-2-carboxylate [ACD/IUPAC Name]
Methyl-1-(4-chlorbenzyl)-5-(methylsulfonyl)-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
1-(4-Chloro-benzyl)-5-methanesulfonyl-1H-indole-2-carboxylic acid methyl ester
416901-58-1 [RN]
CHEMBL285975
COX-2 Inhibitor I
Methyl [5-methylsulfonyl-1-(4-chlorobenzyl)-1H-2-indolyl]carboxylate
  • Miscellaneous

    • Chemical Class:

      An indolyl carboxylate ester that is methyl 1<element>H</element>-indole-2-carboxylate substituted by a 4-chlorobenzyl group at position 1 and a methylsulfonyl group at position 5. It acts as a select ive inhibitor of cyclooxygenase 2. ChEBI CHEBI:75392
      An indolyl carboxylate ester that is methyl 1H-indole-2-carboxylate substituted by a 4-chlorobenzyl group at position 1 and a methylsulfonyl group at position 5. It acts as a select; ive inhibitor of cyclooxygenase 2. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75392

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

Density: 1.4±0.1 g/cm3
Boiling Point: 604.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 319.3±31.5 °C
Index of Refraction: 1.620
Molar Refractivity: 98.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 362.45
ACD/KOC (pH 5.5): 2363.29
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 362.45
ACD/KOC (pH 7.4): 2363.29
Polar Surface Area: 74 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 279.2±7.0 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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-010  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  5.671
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7655 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.622E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -10.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5594
   Biowin2 (Non-Linear Model)     :   0.4273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2978  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0512
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3243
 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):  2.63E-006 Pa (1.97E-008 mm Hg)
  Log Koa (Koawin est  ): 13.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14 
       Octanol/air (Koa) model:  8.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6602 E-12 cm3/molecule-sec
      Half-Life =     0.845 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.138 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.886E+004
      Log Koc:  4.589 

 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 = 1.887 (BCF = 77.04)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.734E+008  hours   (2.806E+007 days)
    Half-Life from Model Lake : 7.346E+009  hours   (3.061E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.000817        20.3         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.618           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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