ChemSpider 2D Image | 4-(Dipropylsulfamoyl)-N-(4-methoxy-2-nitrophenyl)benzamide | C20H25N3O6S

4-(Dipropylsulfamoyl)-N-(4-methoxy-2-nitrophenyl)benzamide

  • Molecular FormulaC20H25N3O6S
  • Average mass435.494 Da
  • Monoisotopic mass435.146393 Da
  • ChemSpider ID3455874

More details:

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

4-(Dipropylsulfamoyl)-N-(4-methoxy-2-nitrophenyl)benzamid [German] [ACD/IUPAC Name]
4-(Dipropylsulfamoyl)-N-(4-methoxy-2-nitrophenyl)benzamide [ACD/IUPAC Name]
4-(Dipropylsulfamoyl)-N-(4-méthoxy-2-nitrophényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[(dipropylamino)sulfonyl]-N-(4-methoxy-2-nitrophenyl)- [ACD/Index Name]
325988-33-8 [RN]
4-(N,N-dipropylsulfamoyl)-N-(4-methoxy-2-nitrophenyl)benzamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.586
    Molar Refractivity: 112.7±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.83
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 547.66
    ACD/KOC (pH 5.5): 3175.64
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 547.49
    ACD/KOC (pH 7.4): 3174.65
    Polar Surface Area: 130 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 335.7±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-014  (Modified Grain method)
    Subcooled liquid VP: 2.09E-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):  0.4501
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.094668 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.538E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -12.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5772
   Biowin2 (Non-Linear Model)     :   0.3220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9549  (months      )
   Biowin4 (Primary Survey Model) :   3.3936  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1928
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5706
 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):  2.79E-009 Pa (2.09E-011 mm Hg)
  Log Koa (Koawin est  ): 16.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+003 
       Octanol/air (Koa) model:  4.83E+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 =  26.5522 E-12 cm3/molecule-sec
      Half-Life =     0.403 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.834 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    :  6219
      Log Koc:  3.794 

 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 = 2.204 (BCF = 160.1)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  7.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.669E+011  hours   (6.955E+009 days)
    Half-Life from Model Lake : 1.821E+012  hours   (7.587E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.00272         9.67         1000       
   Water     8.84            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.5             1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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