ChemSpider 2D Image | 4-Methoxy-2,6-bis(2-methyl-2-propanyl)phenyl 4-azido-2-nitrobutanoate | C19H28N4O5

4-Methoxy-2,6-bis(2-methyl-2-propanyl)phenyl 4-azido-2-nitrobutanoate

  • Molecular FormulaC19H28N4O5
  • Average mass392.449 Da
  • Monoisotopic mass392.205963 Da
  • ChemSpider ID468028

More details:

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

4-Azido-2-nitrobutanoate de 4-méthoxy-2,6-bis(2-méthyl-2-propanyl)phényle [French] [ACD/IUPAC Name]
4-Methoxy-2,6-bis(2-methyl-2-propanyl)phenyl 4-azido-2-nitrobutanoate [ACD/IUPAC Name]
4-Methoxy-2,6-bis(2-methyl-2-propanyl)phenyl-4-azido-2-nitrobutanoat [German] [ACD/IUPAC Name]
Butanoic acid, 4-azido-2-nitro-, 2,6-bis(1,1-dimethylethyl)-4-methoxyphenyl ester [ACD/Index Name]
113719-06-5 [RN]
4-AZIDO-2-NITROBUTYRIC ACID 2,6-DI-TERT-BUTYL-4-METHOXYPHENYL ESTER
4-Azido-2-nitrobutyric acid, 2,6-di-t-butyl-4-methoxyphenyl ester
Butanoic acid,4-azido-2-nitro-, 2,6-bis(1,1-dimethylethyl)-4-methoxyphenyl ester

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 2209.01
ACD/KOC (pH 5.5): 5672.11
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 65.78
ACD/KOC (pH 7.4): 168.91
Polar Surface Area: 94 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.63E-014  (Modified Grain method)
    Subcooled liquid VP: 2.95E-011 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):  394.5
       log Kow used: 0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.071873 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.701E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.13  (KowWin est)
  Log Kaw used:  -14.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4985
   Biowin2 (Non-Linear Model)     :   0.5751
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9875  (months      )
   Biowin4 (Primary Survey Model) :   3.2793  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2740
   Biowin6 (MITI Non-Linear Model):   0.0534
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7819
 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):  3.93E-009 Pa (2.95E-011 mm Hg)
  Log Koa (Koawin est  ): 15.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  763 
       Octanol/air (Koa) model:  300 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.9385 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  634.5
      Log Koc:  2.802 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.189E+002  L/mol-sec
  Kb Half-Life at pH 8:      36.228  minutes
  Kb Half-Life at pH 7:       6.038  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.301E+013  hours   (1.792E+012 days)
    Half-Life from Model Lake : 4.692E+014  hours   (1.955E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.73e-005       3.21         1000       
   Water     48.5            1.44e+003    1000       
   Soil      51.4            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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