ChemSpider 2D Image | t-butyl 4-(2-bromo-4-nitrophenoxy)piperidine-1-carboxylate | C16H21BrN2O5

t-butyl 4-(2-bromo-4-nitrophenoxy)piperidine-1-carboxylate

  • Molecular FormulaC16H21BrN2O5
  • Average mass401.252 Da
  • Monoisotopic mass400.063385 Da
  • ChemSpider ID13286784

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

1-Piperidinecarboxylic acid, 4-(2-bromo-4-nitrophenoxy)-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-(2-bromo-4-nitrophenoxy)-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-(2-brom-4-nitrophenoxy)-1-piperidincarboxylat [German] [ACD/IUPAC Name]
337520-16-8 [RN]
4-(2-Bromo-4-nitrophénoxy)-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
t-butyl 4-(2-bromo-4-nitrophenoxy)piperidine-1-carboxylate
tert-Butyl 4-(2-bromo-4-nitrophenoxy)piperidine-1-carboxylate
[337520-16-8] [RN]
HC-2114
MFCD11504894 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 483.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±3.0 kJ/mol
    Flash Point: 245.9±28.7 °C
    Index of Refraction: 1.565
    Molar Refractivity: 92.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 493.73
    ACD/KOC (pH 5.5): 2948.52
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 493.73
    ACD/KOC (pH 7.4): 2948.52
    Polar Surface Area: 85 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 282.2±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-008  (Modified Grain method)
    Subcooled liquid VP: 1.2E-006 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):  0.07063
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.086E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -9.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1687
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6899  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1242  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1658
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4998
 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):  0.00016 Pa (1.2E-006 mm Hg)
  Log Koa (Koawin est  ): 14.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.404 
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.9342 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.061 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.014E+004
      Log Koc:  4.006 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.520E-013  L/mol-sec
  Kb Half-Life at pH 8: 6.240E+010  years  
  Kb Half-Life at pH 7: 6.240E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.122 (BCF = 1325)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.747E+008  hours   (1.561E+007 days)
    Half-Life from Model Lake : 4.088E+009  hours   (1.703E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       8.68e-006       6.12         1000       
   Water     2.97            4.32e+003    1000       
   Soil      83.8            8.64e+003    1000       
   Sediment  13.2            3.89e+004    0          
     Persistence Time: 9.37e+003 hr

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