ChemSpider 2D Image | 2-(Diethylamino)ethyl 2-[(2,3-dimethylphenyl)amino]benzoate | C21H28N2O2

2-(Diethylamino)ethyl 2-[(2,3-dimethylphenyl)amino]benzoate

  • Molecular FormulaC21H28N2O2
  • Average mass340.459 Da
  • Monoisotopic mass340.215088 Da
  • ChemSpider ID142896

More details:

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

2-(Diethylamino)ethyl 2-[(2,3-dimethylphenyl)amino]benzoate [ACD/IUPAC Name]
2-(Diethylamino)ethyl-2-[(2,3-dimethylphenyl)amino]benzoat [German] [ACD/IUPAC Name]
2-[(2,3-Diméthylphényl)amino]benzoate de 2-(diéthylamino)éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(2,3-dimethylphenyl)amino]-, 2-(diethylamino)ethyl ester [ACD/Index Name]
BENZOIC ACID, 2-[(2,3-DIMETHYLPHENYL)AMINO]-, 2-(DIETHYLAMINO)ETHYLESTER
Diethylaminoethyl 2-[(2,3-dimethylphenyl)amino]benzoate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 461.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 232.9±28.7 °C
Index of Refraction: 1.572
Molar Refractivity: 103.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.94
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 6.01
ACD/KOC (pH 5.5): 17.64
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 101.88
ACD/KOC (pH 7.4): 299.21
Polar Surface Area: 42 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 315.7±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-008  (Modified Grain method)
    Subcooled liquid VP: 1.21E-006 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):  0.3284
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57292 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 :   9.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.798E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -9.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4300
   Biowin2 (Non-Linear Model)     :   0.3269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0475  (months      )
   Biowin4 (Primary Survey Model) :   3.0520  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1394
   Biowin6 (MITI Non-Linear Model):   0.0239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8115
 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):  0.000161 Pa (1.21E-006 mm Hg)
  Log Koa (Koawin est  ): 15.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  1.12E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.402 
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 296.5011 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.973 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.789E+004
      Log Koc:  4.579 

 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 = 4.116 (BCF = 1.305e+004)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  9.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.13E+008  hours   (4.709E+006 days)
    Half-Life from Model Lake : 1.233E+009  hours   (5.137E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       4.3e-005        0.866        1000       
   Water     1.91            1.44e+003    1000       
   Soil      47              2.88e+003    1000       
   Sediment  51.1            1.3e+004     0          
     Persistence Time: 5.58e+003 hr

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