ChemSpider 2D Image | 2-Methyl-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide | C16H17N3O5S

2-Methyl-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

  • Molecular FormulaC16H17N3O5S
  • Average mass363.388 Da
  • Monoisotopic mass363.088898 Da
  • ChemSpider ID1126680

More details:

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

2-Methyl-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamid [German] [ACD/IUPAC Name]
2-Methyl-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide [ACD/IUPAC Name]
2-Méthyl-3-nitro-N-[2-(4-sulfamoylphényl)éthyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, N-[2-[4-(aminosulfonyl)phenyl]ethyl]-2-methyl-3-nitro- [ACD/Index Name]
(2-methyl-3-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]carboxamide
2-Methyl-3-nitro-N-[2-(4-sulfamoyl-phenyl)-ethyl]-benzamide
MFCD02861735
N-[4-(aminosulfonyl)phenethyl]-2-methyl-3-nitrobenzamide
N-{2-[4-(aminosulfonyl)phenyl]ethyl}-2-methyl-3-nitrobenzamide

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

ZINC01180780 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.616
Molar Refractivity: 92.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.54
ACD/KOC (pH 5.5): 212.72
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.52
ACD/KOC (pH 7.4): 212.35
Polar Surface Area: 143 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 264.1±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.6E-013  (Modified Grain method)
    Subcooled liquid VP: 2.18E-010 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):  30.82
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.179E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -14.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5890
   Biowin2 (Non-Linear Model)     :   0.3069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0226  (months      )
   Biowin4 (Primary Survey Model) :   3.2834  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3372
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0814
 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):  2.91E-008 Pa (2.18E-010 mm Hg)
  Log Koa (Koawin est  ): 16.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  103 
       Octanol/air (Koa) model:  4.76E+003 
   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 =  13.1108 E-12 cm3/molecule-sec
      Half-Life =     0.816 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.790 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    :  9710
      Log Koc:  3.987 

 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 = 0.952 (BCF = 8.95)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.27E+012  hours   (2.613E+011 days)
    Half-Life from Model Lake :  6.84E+013  hours   (2.85E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       8.22e-006       19.6         1000       
   Water     20.1            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  0.0965          1.3e+004     0          
     Persistence Time: 2.04e+003 hr

Click to predict properties on the Chemicalize site


Advertisement