ChemSpider 2D Image | MFCD00796951 | C10H13N3O5

MFCD00796951

  • Molecular FormulaC10H13N3O5
  • Average mass255.227 Da
  • Monoisotopic mass255.085526 Da
  • ChemSpider ID2516585

More details:






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

883792-92-5 [RN]
Benzenamine, N-(1,1-dimethylethyl)-N-hydroxy-3,5-dinitro- [ACD/Index Name]
MFCD00796951
N-Hydroxy-N-(2-methyl-2-propanyl)-3,5-dinitroanilin [German] [ACD/IUPAC Name]
N-Hydroxy-N-(2-methyl-2-propanyl)-3,5-dinitroaniline [ACD/IUPAC Name]
N-Hydroxy-N-(2-méthyl-2-propanyl)-3,5-dinitroaniline [French] [ACD/IUPAC Name]
N-TERT-BUTYL-N-(3,5-DINITRO-PHENYL)-HYDROXYLAMINE
https://mcule.com/MCULE-3737168283

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

Density: 1.4±0.1 g/cm3
Boiling Point: 390.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 189.8±27.9 °C
Index of Refraction: 1.627
Molar Refractivity: 64.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 23.81
ACD/KOC (pH 5.5): 335.79
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 14.66
ACD/KOC (pH 7.4): 206.79
Polar Surface Area: 115 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 181.7±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03E-010  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  44.64
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.303 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.784E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -9.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1680
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0838  (months      )
   Biowin4 (Primary Survey Model) :   3.1093  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3289
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4513
 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):  2.47E-006 Pa (1.85E-008 mm Hg)
  Log Koa (Koawin est  ): 13.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22 
       Octanol/air (Koa) model:  3.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5966 E-12 cm3/molecule-sec
      Half-Life =    17.927 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  601.2
      Log Koc:  2.779 

 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 = 1.730 (BCF = 53.71)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.282E+008  hours   (1.367E+007 days)
    Half-Life from Model Lake :  3.58E+009  hours   (1.492E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       0.000829        430          1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.37            1.3e+004     0          
     Persistence Time: 2.74e+003 hr




                    

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