ChemSpider 2D Image | Ethyl 3-amino-4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}benzoate | C19H24N2O4

Ethyl 3-amino-4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}benzoate

  • Molecular FormulaC19H24N2O4
  • Average mass344.405 Da
  • Monoisotopic mass344.173615 Da
  • ChemSpider ID4463277

More details:

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

3-Amino-4-{[2-(3,4-diméthoxyphényl)éthyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-amino-4-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 3-amino-4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}benzoate [ACD/IUPAC Name]
Ethyl-3-amino-4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}benzoat [German] [ACD/IUPAC Name]
3-Amino-4-[2-(3,4-dimethoxy-phenyl)-ethylamino]-benzoic acid ethyl ester
899374-50-6 [RN]
benzoic acid, 3-amino-4-[[2-(3,4-dimethoxyphenyl)ethyl]amino], ethyl ester
Ethyl 3-amino-4-((3,4-dimethoxyphenethyl)amino)benzoate
Ethyl 3-amino-4-([2-(3,4-dimethoxyphenyl)ethyl]amino)benzoate
ethyl 3-amino-4-[2-(3,4-dimethoxyphenyl)ethylamino]benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3998/0170395 [DBID]
ZINC04708922 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 539.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 280.0±30.1 °C
Index of Refraction: 1.596
Molar Refractivity: 99.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 198.44
ACD/KOC (pH 5.5): 1508.21
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 211.18
ACD/KOC (pH 7.4): 1605.08
Polar Surface Area: 83 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 290.8±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-009  (Modified Grain method)
    Subcooled liquid VP: 1.92E-007 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):  10.76
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80169 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.251E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -12.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6087
   Biowin2 (Non-Linear Model)     :   0.9694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1173  (months      )
   Biowin4 (Primary Survey Model) :   3.4487  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2000
   Biowin6 (MITI Non-Linear Model):   0.0368
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0728
 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):  2.56E-005 Pa (1.92E-007 mm Hg)
  Log Koa (Koawin est  ): 15.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  2.36E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.809 
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.2332 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.268 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3564
      Log Koc:  3.552 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.977E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.109  years  
  Kb Half-Life at pH 7:     111.094  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.819 (BCF = 65.96)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.292E+011  hours   (9.551E+009 days)
    Half-Life from Model Lake : 2.501E+012  hours   (1.042E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       1.64e-007       2.54         1000       
   Water     9.72            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.469           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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