ChemSpider 2D Image | N-(2-Aminoethyl)-N-methyl-3-nitro-4-(2-nitro-2-propanyl)benzenesulfonamide | C12H18N4O6S

N-(2-Aminoethyl)-N-methyl-3-nitro-4-(2-nitro-2-propanyl)benzenesulfonamide

  • Molecular FormulaC12H18N4O6S
  • Average mass346.359 Da
  • Monoisotopic mass346.094696 Da
  • ChemSpider ID110810

More details:

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

Benzenesulfonamide, N-(2-aminoethyl)-N-methyl-4-(1-methyl-1-nitroethyl)-3-nitro- [ACD/Index Name]
N-(2-Aminoethyl)-N-methyl-3-nitro-4-(2-nitro-2-propanyl)benzenesulfonamide [ACD/IUPAC Name]
N-(2-Aminoéthyl)-N-méthyl-3-nitro-4-(2-nitro-2-propanyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-(2-Aminoethyl)-N-methyl-3-nitro-4-(2-nitro-2-propanyl)benzolsulfonamid [German] [ACD/IUPAC Name]
N-(2-Aminoethyl)-N-methyl-3-nitro-4-(2-nitropropan-2-yl)benzenesulfonamide
126813-43-2 [RN]
N-(2-aminoethyl)-N-methyl-3-nitro-4-(1-methyl-1-nitroethyl)benzenesulfonamide
N-(2-Amino-ethyl)-N-methyl-4-(1-methyl-1-nitro-ethyl)-3-nitro-benzenesulfonamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 517.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 266.7±32.9 °C
Index of Refraction: 1.578
Molar Refractivity: 82.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.46
ACD/LogD (pH 5.5): -1.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.68
Polar Surface Area: 163 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 250.0±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) =  0.43
    Log Kow (Exper. database match) =  0.65
       Exper. Ref:  Saan,WS et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-009  (Modified Grain method)
    Subcooled liquid VP: 8.69E-008 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):  7532
       log Kow used: 0.65 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2665 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.837E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (exp database)
  Log Kaw used:  -13.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2475
   Biowin2 (Non-Linear Model)     :   0.0065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0765  (months      )
   Biowin4 (Primary Survey Model) :   3.1295  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2802
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0079
 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):  1.16E-005 Pa (8.69E-008 mm Hg)
  Log Koa (Koawin est  ): 13.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.259 
       Octanol/air (Koa) model:  22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.9157 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.923 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4439
      Log Koc:  3.647 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.65 (expkow database)

 Volatilization from Water:
    Henry LC:  1.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.931E+011  hours   (3.721E+010 days)
    Half-Life from Model Lake : 9.743E+012  hours   (4.06E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2e-007          5.85         1000       
   Water     46.4            1.44e+003    1000       
   Soil      53.5            2.88e+003    1000       
   Sediment  0.0943          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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