ChemSpider 2D Image | tert-butyl 3,5-dinitrobenzoate | C11H12N2O6

tert-butyl 3,5-dinitrobenzoate

  • Molecular FormulaC11H12N2O6
  • Average mass268.223 Da
  • Monoisotopic mass268.069550 Da
  • ChemSpider ID191392

More details:

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

1,1-Dimethylethyl 3,5-dinitrobenzoate
2-Methyl-2-propanyl 3,5-dinitrobenzoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3,5-dinitrobenzoat [German] [ACD/IUPAC Name]
3,5-Dinitrobenzoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
5342-97-2 [RN]
Benzoic acid, 3,5-dinitro-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-butyl 3,5-dinitrobenzoate
[5342-97-2] [RN]
3,5-dinitrobenzoic acid tert-butyl ester
3,5-Dinitro-benzoic acid tert-butyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC3686 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 376.5±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.4±3.0 kJ/mol
    Flash Point: 161.3±24.3 °C
    Index of Refraction: 1.561
    Molar Refractivity: 65.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 86.49
    ACD/KOC (pH 5.5): 847.40
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 86.49
    ACD/KOC (pH 7.4): 847.40
    Polar Surface Area: 118 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 200.6±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-006  (Modified Grain method)
    Subcooled liquid VP: 4.29E-005 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):  29.42
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.091 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-009  atm-m3/mole
   Group Method:   3.62E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.971E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -7.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0000
   Biowin2 (Non-Linear Model)     :   0.0304
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1953  (months      )
   Biowin4 (Primary Survey Model) :   3.3195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0238
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2794
 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):  0.00572 Pa (4.29E-005 mm Hg)
  Log Koa (Koawin est  ): 10.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000524 
       Octanol/air (Koa) model:  0.00322 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0186 
       Mackay model           :  0.0403 
       Octanol/air (Koa) model:  0.205 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5081 E-12 cm3/molecule-sec
      Half-Life =    21.050 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0294 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  419.6
      Log Koc:  2.623 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.847E+001  L/mol-sec
  Kb Half-Life at pH 8:      10.423  hours  
  Kb Half-Life at pH 7:       4.343  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.476 (BCF = 29.91)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.649E+005  hours   (1.104E+004 days)
    Half-Life from Model Lake :  2.89E+006  hours   (1.204E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       0.0192          505          1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.199           1.3e+004     0          
     Persistence Time: 2.58e+003 hr

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