ChemSpider 2D Image | Ethyl 5-[(3,4-diethoxybenzyl)amino]-2-(4-morpholinyl)benzoate | C24H32N2O5

Ethyl 5-[(3,4-diethoxybenzyl)amino]-2-(4-morpholinyl)benzoate

  • Molecular FormulaC24H32N2O5
  • Average mass428.521 Da
  • Monoisotopic mass428.231110 Da
  • ChemSpider ID3915358

More details:

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

5-[(3,4-Diéthoxybenzyl)amino]-2-(4-morpholinyl)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 5-[[(3,4-diethoxyphenyl)methyl]amino]-2-(4-morpholinyl)-, ethyl ester [ACD/Index Name]
Ethyl 5-[(3,4-diethoxybenzyl)amino]-2-(4-morpholinyl)benzoate [ACD/IUPAC Name]
Ethyl-5-[(3,4-diethoxybenzyl)amino]-2-(4-morpholinyl)benzoat [German] [ACD/IUPAC Name]
5-(3,4-Diethoxy-benzylamino)-2-morpholin-4-yl-benzoic acid ethyl ester
767347-64-8 [RN]
ethyl 5-((3,4-diethoxybenzyl)amino)-2-morpholinobenzoate
ethyl 5-[(3,4-diethoxybenzyl)amino]-2-(morpholin-4-yl)benzoate
ethyl 5-[(3,4-diethoxybenzyl)amino]-2-morpholin-4-ylbenzoate
ethyl 5-[(3,4-diethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate

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

ZINC04705476 [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: 599.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.3±3.0 kJ/mol
    Flash Point: 316.6±30.1 °C
    Index of Refraction: 1.572
    Molar Refractivity: 121.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 168.99
    ACD/KOC (pH 5.5): 1083.31
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 378.67
    ACD/KOC (pH 7.4): 2427.45
    Polar Surface Area: 69 Å2
    Polarizability: 48.0±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 368.3±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.34E-011  (Modified Grain method)
    Subcooled liquid VP: 9.22E-009 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):  0.08474
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25891 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.884E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -13.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1952
   Biowin2 (Non-Linear Model)     :   0.1131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8777  (months      )
   Biowin4 (Primary Survey Model) :   3.2065  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1524
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4667
 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):  1.23E-006 Pa (9.22E-009 mm Hg)
  Log Koa (Koawin est  ): 18.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44 
       Octanol/air (Koa) model:  4.18E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.3523 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4709
      Log Koc:  3.673 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.851E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.481  years  
  Kb Half-Life at pH 7:      24.814  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.249 (BCF = 1776)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.247E+011  hours   (2.603E+010 days)
    Half-Life from Model Lake : 6.815E+012  hours   (2.84E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       1.02e-006       1.16         1000       
   Water     5.63            1.44e+003    1000       
   Soil      71.6            2.88e+003    1000       
   Sediment  22.7            1.3e+004     0          
     Persistence Time: 3.67e+003 hr

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