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ChemSpider 2D Image | 2-[(4,5-Dimethyl-2-nitrophenyl)amino]-2-oxoethyl 4-chloro-3-(diethylsulfamoyl)benzoate | C21H24ClN3O7S

2-[(4,5-Dimethyl-2-nitrophenyl)amino]-2-oxoethyl 4-chloro-3-(diethylsulfamoyl)benzoate

  • Molecular FormulaC21H24ClN3O7S
  • Average mass497.949 Da
  • Monoisotopic mass497.102356 Da
  • ChemSpider ID2879377

More details:






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

2-[(4,5-Dimethyl-2-nitrophenyl)amino]-2-oxoethyl 4-chloro-3-(diethylsulfamoyl)benzoate [ACD/IUPAC Name]
2-[(4,5-Dimethyl-2-nitrophenyl)amino]-2-oxoethyl-4-chlor-3-(diethylsulfamoyl)benzoat [German] [ACD/IUPAC Name]
4-Chloro-3-(diéthylsulfamoyl)benzoate de 2-[(4,5-diméthyl-2-nitrophényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-chloro-3-[(diethylamino)sulfonyl]-, 2-[(4,5-dimethyl-2-nitrophenyl)amino]-2-oxoethyl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.595
Molar Refractivity: 122.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2115.89
ACD/KOC (pH 5.5): 8355.74
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2115.53
ACD/KOC (pH 7.4): 8354.32
Polar Surface Area: 147 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 359.7±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-015  (Modified Grain method)
    Subcooled liquid VP: 1.4E-012 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):  0.01993
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.293E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -13.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5167
   Biowin2 (Non-Linear Model)     :   0.3404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6589  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1529  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2072
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4781
 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):  1.87E-010 Pa (1.4E-012 mm Hg)
  Log Koa (Koawin est  ): 18.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E+004 
       Octanol/air (Koa) model:  4.36E+005 
   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 =  24.1607 E-12 cm3/molecule-sec
      Half-Life =     0.443 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.312 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    :  1.389E+004
      Log Koc:  4.143 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.488E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.300  days   
  Kb Half-Life at pH 7:      22.998  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.068 (BCF = 1168)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.221E+012  hours   (5.088E+010 days)
    Half-Life from Model Lake : 1.332E+013  hours   (5.55E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.00204         10.6         1000       
   Water     3.12            4.32e+003    1000       
   Soil      85              8.64e+003    1000       
   Sediment  11.8            3.89e+004    0          
     Persistence Time: 9.05e+003 hr




                    

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