ChemSpider 2D Image | MFCD02668796 | C11H13N3O6

MFCD02668796

  • Molecular FormulaC11H13N3O6
  • Average mass283.237 Da
  • Monoisotopic mass283.080444 Da
  • ChemSpider ID4331705

More details:






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

Benzamide, N-[1-(hydroxymethyl)propyl]-3,5-dinitro- [ACD/Index Name]
MFCD02668796
N-(1-Hydroxy-2-butanyl)-3,5-dinitrobenzamid [German] [ACD/IUPAC Name]
N-(1-Hydroxy-2-butanyl)-3,5-dinitrobenzamide [ACD/IUPAC Name]
N-(1-Hydroxy-2-butanyl)-3,5-dinitrobenzamide [French] [ACD/IUPAC Name]
N-(1-HYDROXYMETHYL-PROPYL)-3,5-DINITRO-BENZAMIDE
N-(1-hydroxybutan-2-yl)-3,5-dinitrobenzamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 465.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 235.2±28.7 °C
Index of Refraction: 1.596
Molar Refractivity: 68.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 4.98
ACD/KOC (pH 5.5): 109.81
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.98
ACD/KOC (pH 7.4): 109.81
Polar Surface Area: 141 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 62.5±3.0 dyne/cm
Molar Volume: 200.9±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-012  (Modified Grain method)
    Subcooled liquid VP: 4.16E-010 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):  1364
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12324 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.48E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.331E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -15.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3715
   Biowin2 (Non-Linear Model)     :   0.0978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3398  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5572  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1447
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5069
 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):  5.55E-008 Pa (4.16E-010 mm Hg)
  Log Koa (Koawin est  ): 16.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  54.1 
       Octanol/air (Koa) model:  5.46E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0169 E-12 cm3/molecule-sec
      Half-Life =     0.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.576 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    :  32.05
      Log Koc:  1.506 

 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: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  6.48E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.521E+014  hours   (6.336E+012 days)
    Half-Life from Model Lake : 1.659E+015  hours   (6.912E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.52e-007       11.2         1000       
   Water     42.8            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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