ChemSpider 2D Image | EA-3443 | C19H27NO3

EA-3443

  • Molecular FormulaC19H27NO3
  • Average mass317.423 Da
  • Monoisotopic mass317.199097 Da
  • ChemSpider ID34695

More details:






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

1-Methyl-4-piperidinyl cyclopentyl(hydroxy)phenylacetate [ACD/IUPAC Name]
1-Methyl-4-piperidinyl-cyclopentyl(hydroxy)phenylacetat [German] [ACD/IUPAC Name]
1-METHYL-4-PIPERIDYL CYCLOPENTYLPHENYL GLYCOLATE
37830-21-0 [RN]
Benzeneacetic acid, α-cyclopentyl-α-hydroxy-, 1-methyl-4-piperidinyl ester
Benzeneacetic acid, α-cyclopentyl-α-hydroxy-, 1-methyl-4-piperidinyl ester [ACD/Index Name]
Benzeneacetic acid, α-cyclopentyl-α-hydroxy-, 1-methyl-4-piperidinyl ester (9CI)
Cyclopentyl(hydroxy)phénylacétate de 1-méthyl-4-pipéridinyle [French] [ACD/IUPAC Name]
EA-3443 [Wiki]
Mandelic acid, α-cyclopentyl-, 1-methyl-4-piperidyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

90H2V46IP4 [DBID]
UNII:90H2V46IP4 [DBID]
BRN 0304134 [DBID]
EA 3443 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2465 (estimated with error: 89) NIST Spectra mainlib_289599
    • Retention Index (Linear):

      2310 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 1 min; CAS no: 37830210; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kostiainen, O., Gas Chromatography in Screening of Chemicals Related to the Chemical Weapons Convention, in Encyclopedia of Analytical Chemistry, Meyers, R.A., ed(s), John Wiley & Sons Ltd, Chichester, 2000, 963-979.) 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: 448.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 225.2±28.7 °C
Index of Refraction: 1.571
Molar Refractivity: 90.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.78
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 31.50
ACD/KOC (pH 7.4): 286.39
Polar Surface Area: 50 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 274.1±5.0 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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-009  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  261.4
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2830.7 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 :   2.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.405E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -7.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5095
   Biowin2 (Non-Linear Model)     :   0.6067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1930  (months      )
   Biowin4 (Primary Survey Model) :   3.1822  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3185
   Biowin6 (MITI Non-Linear Model):   0.0848
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6209
 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):  1.33E-005 Pa (1E-007 mm Hg)
  Log Koa (Koawin est  ): 10.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.225 
       Octanol/air (Koa) model:  0.00307 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.89 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  0.197 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.3461 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.153 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2120
      Log Koc:  3.326 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.808E-005  L/mol-sec
  Kb Half-Life at pH 8:     322.620  years  
  Kb Half-Life at pH 7:    3226.204  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.624 (BCF = 42.07)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.088E+005  hours   (2.12E+004 days)
    Half-Life from Model Lake : 5.551E+006  hours   (2.313E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.0396          2.31         1000       
   Water     13.7            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  0.36            1.3e+004     0          
     Persistence Time: 1.88e+003 hr




                    

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