ChemSpider 2D Image | carperidine | C17H24N2O3

carperidine

  • Molecular FormulaC17H24N2O3
  • Average mass304.384 Da
  • Monoisotopic mass304.178680 Da
  • ChemSpider ID22571

More details:

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

1-(3-Amino-3-oxopropyl)-4-phényl-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
1-(3-Amino-3-oxopropyl)-4-phenyl-4-piperidinecarboxylic Acid Ethyl Ester
4-Piperidinecarboxylic acid, 1-(3-amino-3-oxopropyl)-4-phenyl-, ethyl ester [ACD/Index Name]
7008-32-4 [RN]
7528-13-4 [RN]
carperidina [Spanish] [INN]
carperidine [BAN] [INN]
carpéridine [French] [INN]
carperidinum [Latin] [INN]
Ethyl 1-(3-amino-3-oxopropyl)-4-phenyl-4-piperidinecarboxylate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1075 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 482.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 245.3±28.7 °C
Index of Refraction: 1.537
Molar Refractivity: 84.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): -0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.24
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 4.67
ACD/KOC (pH 7.4): 92.32
Polar Surface Area: 73 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 269.1±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.72E-009  (Modified Grain method)
    Subcooled liquid VP: 4.2E-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):  577.6
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8778.3 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 :   1.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.353E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -13.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7259
   Biowin2 (Non-Linear Model)     :   0.9648
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1676  (months      )
   Biowin4 (Primary Survey Model) :   3.4064  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5284
   Biowin6 (MITI Non-Linear Model):   0.3739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7096
 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):  5.6E-005 Pa (4.2E-007 mm Hg)
  Log Koa (Koawin est  ): 14.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0536 
       Octanol/air (Koa) model:  103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.659 
       Mackay model           :  0.811 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.8894 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.966 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.735 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5715
      Log Koc:  3.757 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.680E-004  L/mol-sec
  Kb Half-Life at pH 8:      81.939  years  
  Kb Half-Life at pH 7:     819.392  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.474 (BCF = 2.977)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.265E+011  hours   (2.194E+010 days)
    Half-Life from Model Lake : 5.744E+012  hours   (2.393E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       6.49e-008       1.93         1000       
   Water     34.2            1.44e+003    1000       
   Soil      65.7            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.51e+003 hr

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