ChemSpider 2D Image | 2-Nitro-N-[4-(propylsulfamoyl)phenyl]benzamide | C16H17N3O5S

2-Nitro-N-[4-(propylsulfamoyl)phenyl]benzamide

  • Molecular FormulaC16H17N3O5S
  • Average mass363.388 Da
  • Monoisotopic mass363.088898 Da
  • ChemSpider ID4114024

More details:

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

2-Nitro-N-[4-(propylsulfamoyl)phenyl]benzamid [German] [ACD/IUPAC Name]
2-Nitro-N-[4-(propylsulfamoyl)phenyl]benzamide [ACD/IUPAC Name]
2-Nitro-N-[4-(propylsulfamoyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-nitro-N-[4-[(propylamino)sulfonyl]phenyl]- [ACD/Index Name]
(2-nitrophenyl)-N-{4-[(propylamino)sulfonyl]phenyl}carboxamide
2-Nitro-N-(4-propylsulfamoyl-phenyl)-benzamide
2-nitro-N-{4-[(propylamino)sulfonyl]phenyl}benzamide
875017-74-6 [RN]
MFCD05873122

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

ZINC04784085 [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: 1.617
    Molar Refractivity: 92.2±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.74
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 29.00
    ACD/KOC (pH 5.5): 387.64
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 29.00
    ACD/KOC (pH 7.4): 387.59
    Polar Surface Area: 129 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 60.1±3.0 dyne/cm
    Molar Volume: 263.8±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-012  (Modified Grain method)
    Subcooled liquid VP: 3.74E-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):  5.274
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1897 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.333E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -13.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4797
   Biowin2 (Non-Linear Model)     :   0.1225
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1723  (months      )
   Biowin4 (Primary Survey Model) :   3.4205  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2649
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7369
 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):  4.99E-008 Pa (3.74E-010 mm Hg)
  Log Koa (Koawin est  ): 16.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  60.2 
       Octanol/air (Koa) model:  4.51E+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 =  14.8100 E-12 cm3/molecule-sec
      Half-Life =     0.722 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.667 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    :  1950
      Log Koc:  3.290 

 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 = 1.643 (BCF = 43.97)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.644E+011  hours   (3.185E+010 days)
    Half-Life from Model Lake : 8.339E+012  hours   (3.475E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       2.91e-005       17.3         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.29            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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