ChemSpider 2D Image | 2-Amino-N-(1-hydroxy-2-butanyl)-3,5-dinitrobenzamide | C11H14N4O6

2-Amino-N-(1-hydroxy-2-butanyl)-3,5-dinitrobenzamide

  • Molecular FormulaC11H14N4O6
  • Average mass298.252 Da
  • Monoisotopic mass298.091339 Da
  • ChemSpider ID2109913

More details:

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

2-Amino-N-(1-hydroxy-2-butanyl)-3,5-dinitrobenzamid [German] [ACD/IUPAC Name]
2-Amino-N-(1-hydroxy-2-butanyl)-3,5-dinitrobenzamide [ACD/IUPAC Name]
2-Amino-N-(1-hydroxy-2-butanyl)-3,5-dinitrobenzamide [French] [ACD/IUPAC Name]
2-amino-N-(1-hydroxybutan-2-yl)-3,5-dinitrobenzamide
Benzamide, 2-amino-N-[1-(hydroxymethyl)propyl]-3,5-dinitro- [ACD/Index Name]
2-Amino-N-(1-hydroxymethyl-propyl)-3,5-dinitro-benzamide
2-amino-N-[1-(hydroxymethyl)propyl]-3,5-dinitrobenzamide
346663-82-9 [RN]
MFCD00412305

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 514.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 265.1±30.1 °C
    Index of Refraction: 1.633
    Molar Refractivity: 72.6±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): 1.61
    ACD/BCF (pH 5.5): 9.78
    ACD/KOC (pH 5.5): 178.06
    ACD/LogD (pH 7.4): 1.61
    ACD/BCF (pH 7.4): 9.78
    ACD/KOC (pH 7.4): 178.06
    Polar Surface Area: 167 Å2
    Polarizability: 28.8±0.5 10-24cm3
    Surface Tension: 71.5±3.0 dyne/cm
    Molar Volume: 203.1±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-013  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  538.9
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25430 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Dinitro Aromatic Amine

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.020E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -17.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1306
   Biowin2 (Non-Linear Model)     :   0.0128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1717  (months      )
   Biowin4 (Primary Survey Model) :   3.4272  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3553
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6893
 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):  2.76E-009 Pa (2.07E-011 mm Hg)
  Log Koa (Koawin est  ): 19.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E+003 
       Octanol/air (Koa) model:  4.78E+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 =  23.0209 E-12 cm3/molecule-sec
      Half-Life =     0.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.575 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    :  10
      Log Koc:  1.000 

 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 = -0.117 (BCF = 0.7642)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.018E+016  hours   (8.409E+014 days)
    Half-Life from Model Lake : 2.202E+017  hours   (9.174E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       2.83e-008       11.2         1000       
   Water     32.4            1.44e+003    1000       
   Soil      67.5            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.56e+003 hr

    Click to predict properties on the Chemicalize site


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