ChemSpider 2D Image | N-[4-(Dipropylsulfamoyl)phenyl]-4,5-dimethoxy-2-nitrobenzamide | C21H27N3O7S

N-[4-(Dipropylsulfamoyl)phenyl]-4,5-dimethoxy-2-nitrobenzamide

  • Molecular FormulaC21H27N3O7S
  • Average mass465.520 Da
  • Monoisotopic mass465.156982 Da
  • ChemSpider ID1085725

More details:

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

Benzamide, N-[4-[(dipropylamino)sulfonyl]phenyl]-4,5-dimethoxy-2-nitro- [ACD/Index Name]
N-[4-(Dipropylsulfamoyl)phenyl]-4,5-dimethoxy-2-nitrobenzamid [German] [ACD/IUPAC Name]
N-[4-(Dipropylsulfamoyl)phenyl]-4,5-dimethoxy-2-nitrobenzamide [ACD/IUPAC Name]
N-[4-(Dipropylsulfamoyl)phényl]-4,5-diméthoxy-2-nitrobenzamide [French] [ACD/IUPAC Name]
(4,5-dimethoxy-2-nitrophenyl)-N-{4-[(dipropylamino)sulfonyl]phenyl}carboxamide
590377-42-7 [RN]
MFCD03716914
N-(4-Dipropylsulfamoyl-phenyl)-4,5-dimethoxy-2-nitro-benzamide
N-{4-[(dipropylamino)sulfonyl]phenyl}-4,5-dimethoxy-2-nitrobenzamide

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

ZINC01117329 [DBID]

    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: 1.576
    Molar Refractivity: 119.1±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 4.77
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 300.40
    ACD/KOC (pH 5.5): 2066.06
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 300.37
    ACD/KOC (pH 7.4): 2065.89
    Polar Surface Area: 139 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 359.7±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.54E-015  (Modified Grain method)
    Subcooled liquid VP: 4.98E-012 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):  0.2345
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.047618 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.970E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -15.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6949
   Biowin2 (Non-Linear Model)     :   0.7460
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8304  (months      )
   Biowin4 (Primary Survey Model) :   3.4274  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0947
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3767
 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):  6.64E-010 Pa (4.98E-012 mm Hg)
  Log Koa (Koawin est  ): 18.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.52E+003 
       Octanol/air (Koa) model:  2.3E+006 
   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 =  29.7957 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.308 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    :  4519
      Log Koc:  3.655 

 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 = 2.289 (BCF = 194.4)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.38E+013  hours   (2.658E+012 days)
    Half-Life from Model Lake :  6.96E+014  hours   (2.9E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       3.33e-005       8.62         1000       
   Water     8.64            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.93            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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