ChemSpider 2D Image | 2-Amino-N-(2-methyl-2-propanyl)-3,5-dinitrobenzamide | C11H14N4O5

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

  • Molecular FormulaC11H14N4O5
  • Average mass282.253 Da
  • Monoisotopic mass282.096405 Da
  • ChemSpider ID476211

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

2-Amino-N-(2-methyl-2-propanyl)-3,5-dinitrobenzamid [German] [ACD/IUPAC Name]
2-Amino-N-(2-methyl-2-propanyl)-3,5-dinitrobenzamide [ACD/IUPAC Name]
2-Amino-N-(2-méthyl-2-propanyl)-3,5-dinitrobenzamide [French] [ACD/IUPAC Name]
Benzamide, 2-amino-N-(1,1-dimethylethyl)-3,5-dinitro- [ACD/Index Name]
(2-amino-3,5-dinitrophenyl)-N-(tert-butyl)carboxamide
299968-65-3 [RN]
2-amino-N-(tert-butyl)-3,5-dinitrobenzamide
2-amino-N-tert-butyl-3,5-dinitrobenzamide
2-Amino-N-tert-butyl-3,5-dinitro-benzamide
Benzamide, 2-amino-3,5-dinitro-N-tert-butyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00063736 [DBID]
ZINC03878381 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 443.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 222.0±28.7 °C
Index of Refraction: 1.609
Molar Refractivity: 71.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.25
ACD/KOC (pH 5.5): 507.47
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.25
ACD/KOC (pH 7.4): 507.46
Polar Surface Area: 147 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 205.3±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.19E-010  (Modified Grain method)
    Subcooled liquid VP: 7.33E-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):  40.29
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  604.63 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 :   1.37E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.471E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -13.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2044
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8350  (months      )
   Biowin4 (Primary Survey Model) :   3.1674  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4485
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2015
 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):  9.77E-006 Pa (7.33E-008 mm Hg)
  Log Koa (Koawin est  ): 16.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.307 
       Octanol/air (Koa) model:  4.7E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0121 E-12 cm3/molecule-sec
      Half-Life =     1.779 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.349 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114.3
      Log Koc:  2.058 

 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 = 1.632 (BCF = 42.87)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.18E+011  hours   (2.992E+010 days)
    Half-Life from Model Lake : 7.833E+012  hours   (3.264E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       1.2e-007        42.7         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.284           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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