ChemSpider 2D Image | N-[4-(Dibutylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide | C22H29N3O6S

N-[4-(Dibutylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide

  • Molecular FormulaC22H29N3O6S
  • Average mass463.547 Da
  • Monoisotopic mass463.177704 Da
  • ChemSpider ID2213035

More details:






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

Benzamide, N-[4-[(dibutylamino)sulfonyl]phenyl]-4-methoxy-3-nitro- [ACD/Index Name]
N-[4-(Dibutylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamid [German] [ACD/IUPAC Name]
N-[4-(Dibutylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide [ACD/IUPAC Name]
N-[4-(Dibutylsulfamoyl)phényl]-4-méthoxy-3-nitrobenzamide [French] [ACD/IUPAC Name]
MFCD03639831
N-(4-Dibutylsulfamoyl-phenyl)-4-methoxy-3-nitro-benzamide
N-{4-[(dibutylamino)sulfonyl]phenyl}(4-methoxy-3-nitrophenyl)carboxamide
N-{4-[(dibutylamino)sulfonyl]phenyl}-4-methoxy-3-nitrobenzamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.576
Molar Refractivity: 122.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 982.16
ACD/KOC (pH 5.5): 4823.96
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 982.07
ACD/KOC (pH 7.4): 4823.53
Polar Surface Area: 130 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 368.7±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.8E-015  (Modified Grain method)
    Subcooled liquid VP: 5.12E-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):  0.01485
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0084972 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.90E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.204E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -13.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7807
   Biowin2 (Non-Linear Model)     :   0.9272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4895  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8913  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1774
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1541
 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):  6.83E-010 Pa (5.12E-012 mm Hg)
  Log Koa (Koawin est  ): 18.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E+003 
       Octanol/air (Koa) model:  2.03E+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 =  32.7605 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.918 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    :  2.116E+004
      Log Koc:  4.325 

 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 = 3.381 (BCF = 2402)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.9E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.137E+012  hours   (8.902E+010 days)
    Half-Life from Model Lake : 2.331E+013  hours   (9.712E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.0011          7.84         1000       
   Water     6.56            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  28.3            8.1e+003     0          
     Persistence Time: 2.51e+003 hr




                    

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