ChemSpider 2D Image | 2-(Diethylamino)ethyl benzoate | C13H19NO2

2-(Diethylamino)ethyl benzoate

  • Molecular FormulaC13H19NO2
  • Average mass221.296 Da
  • Monoisotopic mass221.141586 Da
  • ChemSpider ID16454

More details:

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

2-(Diethylamino)ethyl benzoate [ACD/IUPAC Name]
2-(Diethylamino)ethyl-benzoat [German] [ACD/IUPAC Name]
2572-39-6 [RN]
Benzoate de 2-(diéthylamino)éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-(diethylamino)ethyl ester [ACD/Index Name]
β-Benzoyloxyethyl diethylamine
2618-38-4 [RN]
2-diethylaminoethyl benzoate
4-09-00-00561 [Beilstein]
AC1L29WQ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-05644 [DBID]
BRN 1959437 [DBID]
NSC17135 [DBID]
NSC26622 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 304.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 106.7±14.0 °C
Index of Refraction: 1.510
Molar Refractivity: 64.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): -0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 1.21
ACD/KOC (pH 7.4): 11.03
Polar Surface Area: 30 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 217.1±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000873  (Modified Grain method)
    Subcooled liquid VP: 0.00197 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):  2491
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1775.1 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 :   4.03E-008  atm-m3/mole
   Group Method:   1.28E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.020E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -5.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.293
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7392
   Biowin2 (Non-Linear Model)     :   0.9713
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6175  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5522
   Biowin6 (MITI Non-Linear Model):   0.5252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3811
 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):  0.263 Pa (0.00197 mm Hg)
  Log Koa (Koawin est  ): 8.293
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-005 
       Octanol/air (Koa) model:  4.82E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000412 
       Mackay model           :  0.000913 
       Octanol/air (Koa) model:  0.00384 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.8594 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.325 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000663 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1191
      Log Koc:  3.076 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.004E-002  L/mol-sec
  Kb Half-Life at pH 8:     160.318  days   
  Kb Half-Life at pH 7:       4.389  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.231 (BCF = 17.02)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.805E+004  hours   (2835 days)
    Half-Life from Model Lake : 7.424E+005  hours   (3.094E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.13  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       0.0582          2.65         1000       
   Water     19.1            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  0.159           8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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