ChemSpider 2D Image | Elucaine | C19H23NO2

Elucaine

  • Molecular FormulaC19H23NO2
  • Average mass297.391 Da
  • Monoisotopic mass297.172882 Da
  • ChemSpider ID29971

More details:

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

2-(Diethylamino)-1-phenylethyl benzoate [ACD/IUPAC Name]
2-(Diethylamino)-1-phenylethyl-benzoat [German] [ACD/IUPAC Name]
25314-87-8 [RN]
85EW9V00UL
a-((Diethylamino)methyl)benzenemethanol Benzoate (Ester)
a-((Diethylamino)methyl)benzyl Alcohol Benzoate (Ester)
b-Benzoyloxy-b-phenylethyl Diethylamine
Benzenemethanol, α-[(diethylamino)methyl]-, benzoate (ester) [ACD/Index Name]
Benzoate de 2-(diéthylamino)-1-phényléthyle [French] [ACD/IUPAC Name]
Benzoic Acid 2-(Diethylamino)-1-phenylethyl Ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3374 [DBID]
3C3Y6629GJ [DBID]
BRN 2220826 [DBID]
BW8V0E6958 [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: 411.5±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.4±3.0 kJ/mol
    Flash Point: 133.9±17.6 °C
    Index of Refraction: 1.555
    Molar Refractivity: 89.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 1.41
    ACD/BCF (pH 5.5): 1.31
    ACD/KOC (pH 5.5): 5.87
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 19.07
    ACD/KOC (pH 7.4): 85.30
    Polar Surface Area: 30 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 41.6±3.0 dyne/cm
    Molar Volume: 278.6±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-006  (Modified Grain method)
    Subcooled liquid VP: 2.23E-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):  37.59
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.682 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 :   3.25E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.249E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -6.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8311
   Biowin2 (Non-Linear Model)     :   0.9858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4714  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3694  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3078
   Biowin6 (MITI Non-Linear Model):   0.1595
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6329
 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):  0.00297 Pa (2.23E-005 mm Hg)
  Log Koa (Koawin est  ): 11.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00101 
       Octanol/air (Koa) model:  0.0255 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0352 
       Mackay model           :  0.0747 
       Octanol/air (Koa) model:  0.671 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.6123 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.227 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0549 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.497E+004
      Log Koc:  4.653 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.926E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.140  years  
  Kb Half-Life at pH 7:      11.405  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.489 (BCF = 308.5)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.107E+005  hours   (1.294E+004 days)
    Half-Life from Model Lake : 3.389E+006  hours   (1.412E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.0195          2.45         1000       
   Water     11.9            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  3.89            8.1e+003     0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


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