ChemSpider 2D Image | Butyl 4-(diethylamino)-3,5-dinitrobenzoate | C15H21N3O6

Butyl 4-(diethylamino)-3,5-dinitrobenzoate

  • Molecular FormulaC15H21N3O6
  • Average mass339.344 Da
  • Monoisotopic mass339.143036 Da
  • ChemSpider ID2370656

More details:

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

4-(Diéthylamino)-3,5-dinitrobenzoate de butyle [French] [ACD/IUPAC Name]
4-Diethylamino-3,5-dinitro-benzoic acid butyl ester
Benzoic acid, 4-(diethylamino)-3,5-dinitro-, butyl ester [ACD/Index Name]
Butyl 4-(diethylamino)-3,5-dinitrobenzoate [ACD/IUPAC Name]
Butyl-4-(diethylamino)-3,5-dinitrobenzoat [German] [ACD/IUPAC Name]

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

BAS 00729625 [DBID]
ZINC04798048 [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: 468.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 237.4±28.7 °C
Index of Refraction: 1.566
Molar Refractivity: 88.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1560.04
ACD/KOC (pH 5.5): 6718.06
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1560.04
ACD/KOC (pH 7.4): 6718.06
Polar Surface Area: 121 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 271.5±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-008  (Modified Grain method)
    Subcooled liquid VP: 8.82E-007 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):  0.3362
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16229 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.935E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -5.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0533
   Biowin2 (Non-Linear Model)     :   0.0420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2938  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3514  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1490
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1124
 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):  0.000118 Pa (8.82E-007 mm Hg)
  Log Koa (Koawin est  ): 10.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0255 
       Octanol/air (Koa) model:  0.00337 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.48 
       Mackay model           :  0.671 
       Octanol/air (Koa) model:  0.212 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2797 E-12 cm3/molecule-sec
      Half-Life =     0.480 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.761 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.575 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1172
      Log Koc:  3.069 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.167E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.533  days   
  Kb Half-Life at pH 7:      25.327  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.204 (BCF = 1598)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5162  hours   (215.1 days)
    Half-Life from Model Lake : 5.647E+004  hours   (2353 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       0.217           11.5         1000       
   Water     10              900          1000       
   Soil      63.1            1.8e+003     1000       
   Sediment  26.6            8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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