ChemSpider 2D Image | a-Eucaine | C19H27NO4

a-Eucaine

  • Molecular FormulaC19H27NO4
  • Average mass333.422 Da
  • Monoisotopic mass333.194000 Da
  • ChemSpider ID4445520

More details:

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

4-(Benzoyloxy)-1,2,2,6,6-pentaméthyl-4-pipéridinecarboxylate de méthyle [French] [ACD/IUPAC Name]
470-68-8 [RN]
4-Piperidinecarboxylic acid, 4-(benzoyloxy)-1,2,2,6,6-pentamethyl-, methyl ester [ACD/Index Name]
a-Eucaine
Methyl 4-(benzoyloxy)-1,2,2,6,6-pentamethyl-4-piperidinecarboxylate [ACD/IUPAC Name]
Methyl-4-(benzoyloxy)-1,2,2,6,6-pentamethyl-4-piperidincarboxylat [German] [ACD/IUPAC Name]
α-Eucaine

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

C14166 [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: 386.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 187.4±27.9 °C
Index of Refraction: 1.533
Molar Refractivity: 92.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 1.52
ACD/KOC (pH 5.5): 7.72
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 61.72
ACD/KOC (pH 7.4): 312.75
Polar Surface Area: 56 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 42.5±5.0 dyne/cm
Molar Volume: 298.1±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.32E-006  (Modified Grain method)
    Subcooled liquid VP: 5.32E-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):  172.9
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  296.65 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 :   9.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.604E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -7.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3082
   Biowin2 (Non-Linear Model)     :   0.6984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8736  (months      )
   Biowin4 (Primary Survey Model) :   3.0812  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6087
   Biowin6 (MITI Non-Linear Model):   0.3407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8742
 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):  0.00709 Pa (5.32E-005 mm Hg)
  Log Koa (Koawin est  ): 10.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000423 
       Octanol/air (Koa) model:  0.00851 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.015 
       Mackay model           :  0.0327 
       Octanol/air (Koa) model:  0.405 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.7551 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.764 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0239 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3183
      Log Koc:  3.503 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.061E-004  L/mol-sec
  Kb Half-Life at pH 8:     106.573  years  
  Kb Half-Life at pH 7:    1065.733  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.700 (BCF = 50.12)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.15E+006  hours   (4.79E+004 days)
    Half-Life from Model Lake : 1.254E+007  hours   (5.225E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.00452         3.53         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.348           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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