ChemSpider 2D Image | 2-(Diethylamino)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate | C16H24ClNO3

2-(Diethylamino)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate

  • Molecular FormulaC16H24ClNO3
  • Average mass313.820 Da
  • Monoisotopic mass313.144470 Da
  • ChemSpider ID166219

More details:

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

2-(4-Chlorophénoxy)-2-méthylpropanoate de 2-(diéthylamino)éthyle [French] [ACD/IUPAC Name]
2-(4-chlorophenoxy)-2-methylpropanoic acid 2-(diethylamino)ethyl ester
2-(Diethylamino)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate [ACD/IUPAC Name]
2-(Diethylamino)ethyl-2-(4-chlorphenoxy)-2-methylpropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-(4-chlorophenoxy)-2-methyl-, 2-(diethylamino)ethyl ester [ACD/Index Name]
Propionic acid, 2-(p-chlorophenoxy)-2-methyl-, 2-(diethylamino)ethyl ester
56135-48-9 [RN]
63442-69-3 [RN]
n-methyl-3-(3-methyl-1-phenyl-2,3-dihydro-1h-inden-1-yl)propan-1-amine hydrochloride(1:1)
β-Diethylaminoethyl α-4-chlorophenoxyisobutyrate
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 393.4±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 191.7±22.3 °C
Index of Refraction: 1.509
Molar Refractivity: 85.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.97
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 8.10
ACD/KOC (pH 7.4): 47.98
Polar Surface Area: 39 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 284.7±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.34E-006  (Modified Grain method)
    Subcooled liquid VP: 8E-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):  57.9
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.498 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 :   8.14E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.661E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -6.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3326
   Biowin2 (Non-Linear Model)     :   0.2532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9142  (months      )
   Biowin4 (Primary Survey Model) :   3.0943  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5386
   Biowin6 (MITI Non-Linear Model):   0.2407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2215
 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):  0.0107 Pa (8E-005 mm Hg)
  Log Koa (Koawin est  ): 10.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000281 
       Octanol/air (Koa) model:  0.00476 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0101 
       Mackay model           :  0.022 
       Octanol/air (Koa) model:  0.276 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.4597 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.241 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.016 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3590
      Log Koc:  3.555 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.743E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.837  years  
  Kb Half-Life at pH 7:      28.366  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.233 (BCF = 171.1)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  8.14E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.274E+005  hours   (5309 days)
    Half-Life from Model Lake :  1.39E+006  hours   (5.793E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.0248          2.48         1000       
   Water     10.5            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  1.98            1.3e+004     0          
     Persistence Time: 2.27e+003 hr

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