ChemSpider 2D Image | 1-(1-Piperidinyl)-2-propanyl 2-bromobenzoate | C15H20BrNO2

1-(1-Piperidinyl)-2-propanyl 2-bromobenzoate

  • Molecular FormulaC15H20BrNO2
  • Average mass326.229 Da
  • Monoisotopic mass325.067749 Da
  • ChemSpider ID2186241

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

1-(1-Piperidinyl)-2-propanyl 2-bromobenzoate [ACD/IUPAC Name]
1-(1-Piperidinyl)-2-propanyl-2-brombenzoat [German] [ACD/IUPAC Name]
1-(piperidin-1-yl)propan-2-yl 2-bromobenzoate
2-Bromobenzoate de 1-(1-pipéridinyl)-2-propanyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-bromo-, 1-methyl-2-(1-piperidinyl)ethyl ester [ACD/Index Name]
1-methyl-2-(1-piperidinyl)ethyl 2-bromobenzoate
1-piperidin-1-ylpropan-2-yl 2-bromobenzoate
2-Bromo-benzoic acid 1-methyl-2-piperidin-1-yl-ethyl ester
432015-84-4 [RN]
AC1MF1ZV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-365/40892305 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 397.0±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.7±3.0 kJ/mol
    Flash Point: 193.9±22.3 °C
    Index of Refraction: 1.548
    Molar Refractivity: 79.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.31
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 2.77
    ACD/KOC (pH 5.5): 15.52
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 141.15
    ACD/KOC (pH 7.4): 789.38
    Polar Surface Area: 30 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 41.5±3.0 dyne/cm
    Molar Volume: 250.4±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.98E-006  (Modified Grain method)
    Subcooled liquid VP: 6.51E-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):  22.96
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  249.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-008  atm-m3/mole
   Group Method:   2.03E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.305E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -6.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4508
   Biowin2 (Non-Linear Model)     :   0.1907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2276  (months      )
   Biowin4 (Primary Survey Model) :   3.1645  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2979
   Biowin6 (MITI Non-Linear Model):   0.1454
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2681
 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):  0.00868 Pa (6.51E-005 mm Hg)
  Log Koa (Koawin est  ): 10.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000346 
       Octanol/air (Koa) model:  0.00745 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0123 
       Mackay model           :  0.0269 
       Octanol/air (Koa) model:  0.373 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.3953 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.195 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6531
      Log Koc:  3.815 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.529 (BCF = 338.3)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.209E+005  hours   (2.171E+004 days)
    Half-Life from Model Lake : 5.683E+006  hours   (2.368E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.00822         2.39         1000       
   Water     8.83            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.2             1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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