ChemSpider 2D Image | Ethyl 4-({[(3-chloro-2-methylphenyl)sulfonyl](4-methylbenzyl)amino}methyl)benzoate | C25H26ClNO4S

Ethyl 4-({[(3-chloro-2-methylphenyl)sulfonyl](4-methylbenzyl)amino}methyl)benzoate

  • Molecular FormulaC25H26ClNO4S
  • Average mass471.996 Da
  • Monoisotopic mass471.127106 Da
  • ChemSpider ID3393790

More details:

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

4-({[(3-Chloro-2-méthylphényl)sulfonyl](4-méthylbenzyl)amino}méthyl)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[(3-chloro-2-methylphenyl)sulfonyl][(4-methylphenyl)methyl]amino]methyl]-, ethyl ester [ACD/Index Name]
Ethyl 4-({[(3-chloro-2-methylphenyl)sulfonyl](4-methylbenzyl)amino}methyl)benzoate [ACD/IUPAC Name]
Ethyl-4-({[(3-chlor-2-methylphenyl)sulfonyl](4-methylbenzyl)amino}methyl)benzoat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 623.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 331.1±34.3 °C
Index of Refraction: 1.598
Molar Refractivity: 128.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.46
ACD/LogD (pH 5.5): 6.66
ACD/BCF (pH 5.5): 67793.23
ACD/KOC (pH 5.5): 99941.05
ACD/LogD (pH 7.4): 6.66
ACD/BCF (pH 7.4): 67793.23
ACD/KOC (pH 7.4): 99941.05
Polar Surface Area: 72 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 375.3±3.0 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) =  6.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-012  (Modified Grain method)
    Subcooled liquid VP: 3.42E-010 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):  0.002874
       log Kow used: 6.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00070936 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.852E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.53  (KowWin est)
  Log Kaw used:  -8.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6239
   Biowin2 (Non-Linear Model)     :   0.3833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9400  (months      )
   Biowin4 (Primary Survey Model) :   3.0933  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2304
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2559
 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):  4.56E-008 Pa (3.42E-010 mm Hg)
  Log Koa (Koawin est  ): 14.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  65.8 
       Octanol/air (Koa) model:  200 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4334 E-12 cm3/molecule-sec
      Half-Life =     0.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.809E+006
      Log Koc:  6.257 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.963E-002  L/mol-sec
  Kb Half-Life at pH 8:     202.433  days   
  Kb Half-Life at pH 7:       5.542  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.327 (BCF = 2.123e+004)
       log Kow used: 6.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.247E+007  hours   (5.196E+005 days)
    Half-Life from Model Lake :  1.36E+008  hours   (5.668E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.47  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.70  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       0.0582          9.36         1000       
   Water     1.79            1.44e+003    1000       
   Soil      36.7            2.88e+003    1000       
   Sediment  61.5            1.3e+004     0          
     Persistence Time: 4.79e+003 hr

Click to predict properties on the Chemicalize site


Advertisement