ChemSpider 2D Image | 3,4-Dimethylphenyl 2-chloro-5-(diethylsulfamoyl)benzoate | C19H22ClNO4S

3,4-Dimethylphenyl 2-chloro-5-(diethylsulfamoyl)benzoate

  • Molecular FormulaC19H22ClNO4S
  • Average mass395.900 Da
  • Monoisotopic mass395.095795 Da
  • ChemSpider ID1051153

More details:

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

2-Chloro-5-(diéthylsulfamoyl)benzoate de 3,4-diméthylphényle [French] [ACD/IUPAC Name]
3,4-Dimethylphenyl 2-chloro-5-(diethylsulfamoyl)benzoate [ACD/IUPAC Name]
3,4-Dimethylphenyl-2-chlor-5-(diethylsulfamoyl)benzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2-chloro-5-[(diethylamino)sulfonyl]-, 3,4-dimethylphenyl ester [ACD/Index Name]
2-Chloro-5-diethylsulfamoyl-benzoic acid 3,4-dimethyl-phenyl ester
3,4-dimethylphenyl 2-chloro-5-[(diethylamino)sulfonyl]benzoate
3,4-dimethylphenyl 5-[(diethylamino)sulfonyl]-2-chlorobenzoate

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

A1874/0078867 [DBID]
ChemDiv3_007330 [DBID]
EU-0051919 [DBID]
ZINC01061513 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 519.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 267.9±32.9 °C
Index of Refraction: 1.567
Molar Refractivity: 103.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 6190.15
ACD/KOC (pH 5.5): 18017.38
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6190.15
ACD/KOC (pH 7.4): 18017.38
Polar Surface Area: 72 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 315.9±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.56E-010  (Modified Grain method)
    Subcooled liquid VP: 4.85E-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):  0.08421
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.71E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.439E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -6.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6602
   Biowin2 (Non-Linear Model)     :   0.6468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1082  (months      )
   Biowin4 (Primary Survey Model) :   3.2031  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1161
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8176
 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):  6.47E-006 Pa (4.85E-008 mm Hg)
  Log Koa (Koawin est  ): 11.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.464 
       Octanol/air (Koa) model:  0.182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6818 E-12 cm3/molecule-sec
      Half-Life =     0.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.200 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.498E+004
      Log Koc:  4.653 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.702E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.969  days   
  Kb Half-Life at pH 7:      29.688  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.435 (BCF = 2723)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  7.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.511E+005  hours   (6296 days)
    Half-Life from Model Lake : 1.649E+006  hours   (6.869E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       0.0895          10.4         1000       
   Water     5.55            1.44e+003    1000       
   Soil      57.5            2.88e+003    1000       
   Sediment  36.8            1.3e+004     0          
     Persistence Time: 3.16e+003 hr

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