ChemSpider 2D Image | 2-(2-Nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide | C16H17N3O5S

2-(2-Nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

  • Molecular FormulaC16H17N3O5S
  • Average mass363.388 Da
  • Monoisotopic mass363.088898 Da
  • ChemSpider ID1128470

More details:

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

2-(2-Nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamid [German] [ACD/IUPAC Name]
2-(2-Nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide [ACD/IUPAC Name]
2-(2-Nitrophényl)-N-[2-(4-sulfamoylphényl)éthyl]acétamide [French] [ACD/IUPAC Name]
Benzeneacetamide, N-[2-[4-(aminosulfonyl)phenyl]ethyl]-2-nitro- [ACD/Index Name]
2-(2-Nitro-phenyl)-N-[2-(4-sulfamoyl-phenyl)-ethyl]-acetamide
cid_1346615
N-{2-[4-(aminosulfonyl)phenyl]ethyl}-2-(2-nitrophenyl)acetamide

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

EU-0042978 [DBID]
ZINC01183319 [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: 1.620
Molar Refractivity: 92.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.88
ACD/KOC (pH 5.5): 138.36
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.86
ACD/KOC (pH 7.4): 138.12
Polar Surface Area: 143 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 61.6±3.0 dyne/cm
Molar Volume: 262.7±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.59E-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):  132
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.864 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.749E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -14.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.981
      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)    :  -0.4261
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9269
 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  ): 15.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  103 
       Octanol/air (Koa) model:  2.35E+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 =  13.7009 E-12 cm3/molecule-sec
      Half-Life =     0.781 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.368 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    :  2.597E+004
      Log Koc:  4.415 

 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 = 0.382 (BCF = 2.411)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.699E+013  hours   (7.078E+011 days)
    Half-Life from Model Lake : 1.853E+014  hours   (7.722E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       4.3e-006        18.7         1000       
   Water     36.5            1.44e+003    1000       
   Soil      63.4            2.88e+003    1000       
   Sediment  0.0895          1.3e+004     0          
     Persistence Time: 1.44e+003 hr

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