ChemSpider 2D Image | 2-Hydroxy-N-(2-methyl-2-propanyl)-3,5-dinitrobenzamide | C11H13N3O6

2-Hydroxy-N-(2-methyl-2-propanyl)-3,5-dinitrobenzamide

  • Molecular FormulaC11H13N3O6
  • Average mass283.237 Da
  • Monoisotopic mass283.080444 Da
  • ChemSpider ID4338952

More details:

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

2-Hydroxy-N-(2-methyl-2-propanyl)-3,5-dinitrobenzamid [German] [ACD/IUPAC Name]
2-Hydroxy-N-(2-methyl-2-propanyl)-3,5-dinitrobenzamide [ACD/IUPAC Name]
2-Hydroxy-N-(2-méthyl-2-propanyl)-3,5-dinitrobenzamide [French] [ACD/IUPAC Name]
Benzamide, N-(1,1-dimethylethyl)-2-hydroxy-3,5-dinitro- [ACD/Index Name]
N-tert-butyl-2-hydroxy-3,5-dinitrobenzamide
N-tert-Butyl-2-hydroxy-3,5-dinitro-benzamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 386.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 187.6±27.9 °C
Index of Refraction: 1.598
Molar Refractivity: 68.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.62
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 141 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 201.5±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-010  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  36.24
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  552.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.386E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -8.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1447
   Biowin2 (Non-Linear Model)     :   0.0155
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0241  (months      )
   Biowin4 (Primary Survey Model) :   3.3140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2295
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8430
 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):  2.24E-006 Pa (1.68E-008 mm Hg)
  Log Koa (Koawin est  ): 11.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34 
       Octanol/air (Koa) model:  0.0984 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.887 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1462 E-12 cm3/molecule-sec
      Half-Life =     1.740 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.883 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  683.7
      Log Koc:  2.835 

 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 = 1.669 (BCF = 46.62)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.342E+007  hours   (5.594E+005 days)
    Half-Life from Model Lake : 1.464E+008  hours   (6.102E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.024           41.8         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.319           1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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