ChemSpider 2D Image | piminodine | C23H30N2O2

piminodine

  • Molecular FormulaC23H30N2O2
  • Average mass366.496 Da
  • Monoisotopic mass366.230713 Da
  • ChemSpider ID20628

More details:






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

1-(3-Anilinopropyl)-4-phényl-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
1-(3-Anilinopropyl)-4-phenylisonipecotic Acid Ethyl Ester
13495-09-5 [RN]
236-817-6 [EINECS]
3IIX447HWS
4-Phenyl-1-[3-(phenylamino)propyl]-4-piperidinecarboxylic Acid Ethyl Ester
4-Piperidinecarboxylic acid, 4-phenyl-1-[3-(phenylamino)propyl]-, ethyl ester [ACD/Index Name]
954
Alvodine
Ethyl 1-(3-anilinopropyl)-4-phenyl-4-piperidinecarboxylate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0334632 [DBID]
DEA No. 9730 [DBID]
NIH 7590 [DBID]
WIN 14098 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2977 (estimated with error: 89) NIST Spectra mainlib_248498, replib_335077, replib_16336
      2891 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 280 C; CAS no: 13495095; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2885 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 13495095; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 515.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 265.4±30.1 °C
Index of Refraction: 1.575
Molar Refractivity: 109.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 3.60
ACD/KOC (pH 5.5): 17.07
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 198.40
ACD/KOC (pH 7.4): 940.23
Polar Surface Area: 42 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 332.2±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-009  (Modified Grain method)
    Subcooled liquid VP: 2.98E-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):  3.981
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6019 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 :   9.62E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.953E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -10.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3805
   Biowin2 (Non-Linear Model)     :   0.4083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9716  (months      )
   Biowin4 (Primary Survey Model) :   3.0079  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1498
   Biowin6 (MITI Non-Linear Model):   0.0326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6526
 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):  3.97E-005 Pa (2.98E-007 mm Hg)
  Log Koa (Koawin est  ): 15.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0755 
       Octanol/air (Koa) model:  394 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.732 
       Mackay model           :  0.858 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.5906 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.794 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.795 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.209E+005
      Log Koc:  5.082 

 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 = 2.997 (BCF = 992.4)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  9.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.165E+009  hours   (4.855E+007 days)
    Half-Life from Model Lake : 1.271E+010  hours   (5.296E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       1.9e-005        1.59         1000       
   Water     6.87            1.44e+003    1000       
   Soil      79.7            2.88e+003    1000       
   Sediment  13.5            1.3e+004     0          
     Persistence Time: 3.3e+003 hr




                    

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