ChemSpider 2D Image | pipethanate | C21H25NO3

pipethanate

  • Molecular FormulaC21H25NO3
  • Average mass339.428 Da
  • Monoisotopic mass339.183441 Da
  • ChemSpider ID19471

More details:

Featured data source
The Merck Index Online

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

2-(1-Piperidinyl)ethyl hydroxy(diphenyl)acetate [ACD/IUPAC Name]
2-(1-Piperidinyl)ethyl-hydroxy(diphenyl)acetat [German] [ACD/IUPAC Name]
2-piperidin-1-ylethyl hydroxy(diphenyl)acetate
4546-39-8 [RN]
a-Hydroxy-a-phenylbenzeneacetic Acid 2-(1-Piperidinyl)ethyl Ester
Benzeneacetic acid, α-hydroxy-α-phenyl-, 2-(1-piperidinyl)ethyl ester [ACD/Index Name]
Benzilic Acid 1-Piperidineethanol Ester
b-Piperidylethyl Benzilate
Hydroxy(diphényl)acétate de 2-(1-pipéridinyl)éthyle [French] [ACD/IUPAC Name]
P32MG14U83
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

930 [DBID]
BRN 0385167 [DBID]
NSC30793 [DBID]
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      2474.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 100 C; End T: 280 C; CAS no: 4546398; Active phase: SPB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hattori, H.; Yamada, T.; Suzuki, O., Gas Chromatography with Surface Ionization Detection in Forensic Analysis., J. Chromatogr. A, 674, 1994, 15-23.) NIST Spectra nist ri
      2469.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 100 C; End T: 280 C; CAS no: 4546398; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hattori, H.; Yamamoto, S.; Iwata, M.; Takashima, E.; Yamada, T.; Suzuki, O., Determination of diphenylmethane antihistaminic drugs and their analogues in body fluids by gas chromatography with surface ionization detection, J. Chromatogr., 581, 1992, 213-218.) NIST Spectra nist ri
      2464 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 4546398; 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
      2475 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 4546398; 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, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 444.1±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 222.4±22.9 °C
Index of Refraction: 1.574
Molar Refractivity: 97.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 7.06
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 55.52
ACD/KOC (pH 7.4): 344.41
Polar Surface Area: 50 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 293.7±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-010  (Modified Grain method)
    Subcooled liquid VP: 8E-009 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):  117.6
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  361.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.127E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -8.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6271
   Biowin2 (Non-Linear Model)     :   0.8722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1664  (months      )
   Biowin4 (Primary Survey Model) :   3.1553  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3085
   Biowin6 (MITI Non-Linear Model):   0.1166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4672
 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):  1.07E-006 Pa (8E-009 mm Hg)
  Log Koa (Koawin est  ): 11.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81 
       Octanol/air (Koa) model:  0.0925 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.881 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.8609 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.137 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8213
      Log Koc:  3.915 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.552E-004  L/mol-sec
  Kb Half-Life at pH 8:      61.829  years  
  Kb Half-Life at pH 7:     618.289  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.819 (BCF = 65.86)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.915E+006  hours   (3.714E+005 days)
    Half-Life from Model Lake : 9.725E+007  hours   (4.052E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.0337          2.27         1000       
   Water     12.4            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  0.599           1.3e+004     0          
     Persistence Time: 2e+003 hr

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