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ChemSpider 2D Image | N,N-Dibutyl-3-nitrobenzenesulfonamide | C14H22N2O4S

N,N-Dibutyl-3-nitrobenzenesulfonamide

  • Molecular FormulaC14H22N2O4S
  • Average mass314.401 Da
  • Monoisotopic mass314.130035 Da
  • ChemSpider ID6012009

More details:

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

Benzenesulfonamide, N,N-dibutyl-3-nitro- [ACD/Index Name]
MFCD01413585 [MDL number]
N,N-Dibutyl-3-nitrobenzenesulfonamide [ACD/IUPAC Name]
N,N-Dibutyl-3-nitrobenzènesulfonamide [French] [ACD/IUPAC Name]
N,N-Dibutyl-3-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
89840-78-8 [RN]
n,n-di-n-butyl-3-nitrobenzenesulfonamide

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

AG-205/07455023 [DBID]
ZINC05465597 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H58787
      36/37/38 Alfa Aesar H58787
      H315-H319-H335 Alfa Aesar H58787
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H58787
      Warning Alfa Aesar H58787

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

Density: 1.2±0.1 g/cm3
Boiling Point: 435.6±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 217.2±29.3 °C
Index of Refraction: 1.533
Molar Refractivity: 82.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 684.08
ACD/KOC (pH 5.5): 3723.69
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 684.08
ACD/KOC (pH 7.4): 3723.69
Polar Surface Area: 92 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 265.9±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-008  (Modified Grain method)
    Subcooled liquid VP: 1.67E-006 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):  2.288
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0744 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.955E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -5.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5097
   Biowin2 (Non-Linear Model)     :   0.4312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9315  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8239  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0806
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3984
 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):  0.000223 Pa (1.67E-006 mm Hg)
  Log Koa (Koawin est  ): 9.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  0.000881 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.327 
       Mackay model           :  0.519 
       Octanol/air (Koa) model:  0.0658 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8785 E-12 cm3/molecule-sec
      Half-Life =     0.398 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.775 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.327E+004
      Log Koc:  4.123 

 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 = 2.235 (BCF = 171.8)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.36E+004  hours   (983.2 days)
    Half-Life from Model Lake : 2.576E+005  hours   (1.073E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.437           9.55         1000       
   Water     20.1            360          1000       
   Soil      77.8            720          1000       
   Sediment  1.7             3.24e+003    0          
     Persistence Time: 588 hr

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