ChemSpider 2D Image | 5-{[(3,5-Dinitrobenzoyl)(isobutyl)amino]methyl}-2-methoxyphenyl methanesulfonate | C20H23N3O9S

5-{[(3,5-Dinitrobenzoyl)(isobutyl)amino]methyl}-2-methoxyphenyl methanesulfonate

  • Molecular FormulaC20H23N3O9S
  • Average mass481.476 Da
  • Monoisotopic mass481.115509 Da
  • ChemSpider ID2923179

More details:

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

5-{[(3,5-Dinitrobenzoyl)(isobutyl)amino]methyl}-2-methoxyphenyl methanesulfonate [ACD/IUPAC Name]
5-{[(3,5-Dinitrobenzoyl)(isobutyl)amino]methyl}-2-methoxyphenyl-methansulfonat [German] [ACD/IUPAC Name]
Benzamide, N-[[4-methoxy-3-[(methylsulfonyl)oxy]phenyl]methyl]-N-(2-methylpropyl)-3,5-dinitro- [ACD/Index Name]
Méthanesulfonate de 5-{[(3,5-dinitrobenzoyl)(isobutyl)amino]méthyl}-2-méthoxyphényle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 682.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.1±3.0 kJ/mol
Flash Point: 366.4±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 116.8±0.4 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.63
ACD/KOC (pH 5.5): 552.91
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.63
ACD/KOC (pH 7.4): 552.91
Polar Surface Area: 173 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 348.0±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-014  (Modified Grain method)
    Subcooled liquid VP: 1.22E-011 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):  1.258
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.093727 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.128E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -16.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2503
   Biowin2 (Non-Linear Model)     :   0.0197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6837  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2189  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7796
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0200
 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):  1.63E-009 Pa (1.22E-011 mm Hg)
  Log Koa (Koawin est  ): 19.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E+003 
       Octanol/air (Koa) model:  9.48E+006 
   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 =  73.4533 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.747 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    :  3.192E+004
      Log Koc:  4.504 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.539 (BCF = 34.62)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.499E+015  hours   (1.041E+014 days)
    Half-Life from Model Lake : 2.727E+016  hours   (1.136E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       1.59e-007       3.49         1000       
   Water     7.49            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  0.168           3.89e+004    0          
     Persistence Time: 6.21e+003 hr

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