ChemSpider 2D Image | 2-(2-Nitrophenyl)-N-(4-sulfamoylbenzyl)acetamide | C15H15N3O5S

2-(2-Nitrophenyl)-N-(4-sulfamoylbenzyl)acetamide

  • Molecular FormulaC15H15N3O5S
  • Average mass349.362 Da
  • Monoisotopic mass349.073242 Da
  • ChemSpider ID689810

More details:

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

2-(2-Nitrophenyl)-N-(4-sulfamoylbenzyl)acetamid [German] [ACD/IUPAC Name]
2-(2-Nitrophenyl)-N-(4-sulfamoylbenzyl)acetamide [ACD/IUPAC Name]
2-(2-Nitrophényl)-N-(4-sulfamoylbenzyl)acétamide [French] [ACD/IUPAC Name]
Benzeneacetamide, N-[[4-(aminosulfonyl)phenyl]methyl]-2-nitro- [ACD/Index Name]
2-(2-Nitro-phenyl)-N-(4-sulfamoyl-benzyl)-acetamide
2-(2-nitrophenyl)-N-[(4-sulfamoylphenyl)methyl]acetamide
346714-09-8 [RN]
MFCD02006843
N-[4-(aminosulfonyl)benzyl]-2-(2-nitrophenyl)acetamide

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

BAS 02065221 [DBID]
BIM-0048919.P001 [DBID]
CBMicro_048668 [DBID]
ZINC00288082 [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: 1.630
    Molar Refractivity: 87.6±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.20
    ACD/LogD (pH 5.5): 1.16
    ACD/BCF (pH 5.5): 4.49
    ACD/KOC (pH 5.5): 102.01
    ACD/LogD (pH 7.4): 1.16
    ACD/BCF (pH 7.4): 4.48
    ACD/KOC (pH 7.4): 101.78
    Polar Surface Area: 143 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 63.8±3.0 dyne/cm
    Molar Volume: 246.2±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-012  (Modified Grain method)
    Subcooled liquid VP: 4.35E-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):  421.7
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  218.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.929E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -14.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5410
   Biowin2 (Non-Linear Model)     :   0.2328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1285  (months      )
   Biowin4 (Primary Survey Model) :   3.3722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4338
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8384
 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):  5.8E-008 Pa (4.35E-010 mm Hg)
  Log Koa (Koawin est  ): 15.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.7 
       Octanol/air (Koa) model:  986 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6713 E-12 cm3/molecule-sec
      Half-Life =     0.916 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.997 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    :  1.408E+004
      Log Koc:  4.149 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.211E+013  hours   (9.212E+011 days)
    Half-Life from Model Lake : 2.412E+014  hours   (1.005E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.79e-006       22           1000       
   Water     44.3            1.44e+003    1000       
   Soil      55.6            2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement