ChemSpider 2D Image | 2-(Dimethylamino)ethyl 4-ethoxybenzoate | C13H19NO3

2-(Dimethylamino)ethyl 4-ethoxybenzoate

  • Molecular FormulaC13H19NO3
  • Average mass237.295 Da
  • Monoisotopic mass237.136490 Da
  • ChemSpider ID824698

More details:

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

2-(Dimethylamino)ethyl 4-ethoxybenzoate [ACD/IUPAC Name]
2-(Dimethylamino)ethyl-4-ethoxybenzoat [German] [ACD/IUPAC Name]
4-Éthoxybenzoate de 2-(diméthylamino)éthyle [French] [ACD/IUPAC Name]
58880-06-1 [RN]
Benzoic acid, 4-ethoxy-, 2-(dimethylamino)ethyl ester [ACD/Index Name]
2-(N,N-dimethylamino)ethyl-4-ethoxybenzoate
4-Ethoxy-benzoic acid 2-dimethylamino-ethyl ester

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

GS 01 [DBID]
GS-01 [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: 336.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 157.0±22.3 °C
Index of Refraction: 1.508
Molar Refractivity: 67.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.96
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 9.19
ACD/KOC (pH 7.4): 96.11
Polar Surface Area: 39 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 224.6±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000241  (Modified Grain method)
    Subcooled liquid VP: 0.000896 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):  4577
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3084.3 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 :   1.79E-009  atm-m3/mole
   Group Method:   9.74E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.644E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -7.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7354
   Biowin2 (Non-Linear Model)     :   0.9769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5021  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5234  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6427
   Biowin6 (MITI Non-Linear Model):   0.6063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4314
 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):  0.119 Pa (0.000896 mm Hg)
  Log Koa (Koawin est  ): 9.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51E-005 
       Octanol/air (Koa) model:  0.000423 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000906 
       Mackay model           :  0.002 
       Octanol/air (Koa) model:  0.0327 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.1767 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.363 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  418.6
      Log Koc:  2.622 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.568E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.401  years  
  Kb Half-Life at pH 7:      14.009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.915 (BCF = 8.222)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  9.26E+004  hours   (3858 days)
    Half-Life from Model Lake :  1.01E+006  hours   (4.21E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.0565          2.73         1000       
   Water     24.1            900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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