ChemSpider 2D Image | 2-{[(3-Methylbutyl)carbamoyl]amino}-2-oxoethyl 2-{[(2,5-dimethylphenyl)sulfonyl]oxy}benzoate | C23H28N2O7S

2-{[(3-Methylbutyl)carbamoyl]amino}-2-oxoethyl 2-{[(2,5-dimethylphenyl)sulfonyl]oxy}benzoate

  • Molecular FormulaC23H28N2O7S
  • Average mass476.543 Da
  • Monoisotopic mass476.161713 Da
  • ChemSpider ID4298010

More details:

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

2-{[(2,5-Diméthylphényl)sulfonyl]oxy}benzoate de 2-{[(3-méthylbutyl)carbamoyl]amino}-2-oxoéthyle [French] [ACD/IUPAC Name]
2-{[(3-Methylbutyl)carbamoyl]amino}-2-oxoethyl 2-{[(2,5-dimethylphenyl)sulfonyl]oxy}benzoate [ACD/IUPAC Name]
2-{[(3-Methylbutyl)carbamoyl]amino}-2-oxoethyl-2-{[(2,5-dimethylphenyl)sulfonyl]oxy}benzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2-[[(2,5-dimethylphenyl)sulfonyl]oxy]-, 2-[[[(3-methylbutyl)amino]carbonyl]amino]-2-oxoethyl ester [ACD/Index 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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.555
Molar Refractivity: 122.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 727.24
ACD/KOC (pH 5.5): 3890.20
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 718.93
ACD/KOC (pH 7.4): 3845.73
Polar Surface Area: 136 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 381.3±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  704.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.7E-017  (Modified Grain method)
    Subcooled liquid VP: 1.29E-013 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):  0.009735
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021449 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.604E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -14.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8042
   Biowin2 (Non-Linear Model)     :   0.8139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1366  (months      )
   Biowin4 (Primary Survey Model) :   3.2521  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1230
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6506
 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):  1.72E-011 Pa (1.29E-013 mm Hg)
  Log Koa (Koawin est  ): 20.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+005 
       Octanol/air (Koa) model:  2.7E+007 
   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 =  20.5224 E-12 cm3/molecule-sec
      Half-Life =     0.521 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.254 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    :  6.218E+004
      Log Koc:  4.794 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.281E-002  L/mol-sec
  Kb Half-Life at pH 8:      86.434  days   
  Kb Half-Life at pH 7:       2.366  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.823 (BCF = 6654)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.746E+012  hours   (3.228E+011 days)
    Half-Life from Model Lake :  8.45E+013  hours   (3.521E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.75  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       0.00682         12.5         1000       
   Water     2.78            1.44e+003    1000       
   Soil      52              2.88e+003    1000       
   Sediment  45.3            1.3e+004     0          
     Persistence Time: 4.91e+003 hr

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