ChemSpider 2D Image | 2704 | C18H29NO3

2704

  • Molecular FormulaC18H29NO3
  • Average mass307.428 Da
  • Monoisotopic mass307.214752 Da
  • ChemSpider ID26873

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18109-80-3 [RN]
2-[2-(Diethylamino)ethoxy]ethyl 2-phenylbutanoate [ACD/IUPAC Name]
2-[2-(Diethylamino)ethoxy]ethyl 2-Phenylbutyrate
2-[2-(Diethylamino)ethoxy]ethyl-2-phenylbutanoat [German] [ACD/IUPAC Name]
242-005-2 [EINECS]
2704
2-Phénylbutanoate de 2-[2-(diéthylamino)éthoxy]éthyle [French] [ACD/IUPAC Name]
2-Phenylbutyric Acid 2-[2-(Diethylamino)ethoxy]ethyl Ester
a-Ethylbenzeneacetic Acid 2-[2-(Diethylamino)ethoxy]ethyl Ester
Benzeneacetic acid, α-ethyl-, 2-(2-(diethylamino)ethoxy)ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

M75MZG2236 [DBID]
UNII:M75MZG2236 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2021 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 220 C; CAS no: 18109814; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 394.4±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 192.3±22.3 °C
Index of Refraction: 1.498
Molar Refractivity: 89.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.55
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 1.49
ACD/KOC (pH 7.4): 10.78
Polar Surface Area: 39 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 305.2±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-005  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  147 @ 1 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  142.8
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  120.48 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 :   4.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.374E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -7.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4055
   Biowin2 (Non-Linear Model)     :   0.3651
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3437  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2718  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4364
   Biowin6 (MITI Non-Linear Model):   0.2845
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7213
 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):  0.00647 Pa (4.85E-005 mm Hg)
  Log Koa (Koawin est  ): 11.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000464 
       Octanol/air (Koa) model:  0.0327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0165 
       Mackay model           :  0.0358 
       Octanol/air (Koa) model:  0.724 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.6441 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0261 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2395
      Log Koc:  3.379 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.960E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.120  years  
  Kb Half-Life at pH 7:      11.204  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.914 (BCF = 82.01)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.281E+006  hours   (9.505E+004 days)
    Half-Life from Model Lake : 2.489E+007  hours   (1.037E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.00323         1.88         1000       
   Water     12              900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.673           8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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