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ChemSpider 2D Image | 2-{[(3-Methylbutyl)carbamoyl]amino}-2-oxoethyl 4-(methylsulfonyl)-3-nitrobenzoate | C16H21N3O8S

2-{[(3-Methylbutyl)carbamoyl]amino}-2-oxoethyl 4-(methylsulfonyl)-3-nitrobenzoate

  • Molecular FormulaC16H21N3O8S
  • Average mass415.418 Da
  • Monoisotopic mass415.104950 Da
  • ChemSpider ID1945275

More details:

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

2-{[(3-Methylbutyl)carbamoyl]amino}-2-oxoethyl 4-(methylsulfonyl)-3-nitrobenzoate [ACD/IUPAC Name]
2-{[(3-Methylbutyl)carbamoyl]amino}-2-oxoethyl-4-(methylsulfonyl)-3-nitrobenzoat [German] [ACD/IUPAC Name]
4-(Méthylsulfonyl)-3-nitrobenzoate de 2-{[(3-méthylbutyl)carbamoyl]amino}-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(methylsulfonyl)-3-nitro-, 2-[[[(3-methylbutyl)amino]carbonyl]amino]-2-oxoethyl ester [ACD/Index Name]

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

ZINC03503306 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.543
Molar Refractivity: 97.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.80
ACD/KOC (pH 5.5): 122.41
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.71
ACD/KOC (pH 7.4): 120.56
Polar Surface Area: 173 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 308.7±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.32E-015  (Modified Grain method)
    Subcooled liquid VP: 3.16E-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):  12.36
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.910E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -16.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4189
   Biowin2 (Non-Linear Model)     :   0.2109
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2518  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3690  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2441
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1810
 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):  4.21E-010 Pa (3.16E-012 mm Hg)
  Log Koa (Koawin est  ): 18.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.12E+003 
       Octanol/air (Koa) model:  4.55E+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 =  13.0424 E-12 cm3/molecule-sec
      Half-Life =     0.820 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.841 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    :  497.2
      Log Koc:  2.697 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.134E+002  L/mol-sec
  Kb Half-Life at pH 8:       1.698  hours  
  Kb Half-Life at pH 7:      16.978  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.020 (BCF = 10.48)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.327E+014  hours   (2.22E+013 days)
    Half-Life from Model Lake : 5.812E+015  hours   (2.422E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       1.15e-005       19.7         1000       
   Water     19.3            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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