ChemSpider 2D Image | 2-{[2,5-Diethoxy-4-(4-morpholinyl)phenyl]amino}-2-oxoethyl 3,5-dimethylbenzoate | C25H32N2O6

2-{[2,5-Diethoxy-4-(4-morpholinyl)phenyl]amino}-2-oxoethyl 3,5-dimethylbenzoate

  • Molecular FormulaC25H32N2O6
  • Average mass456.531 Da
  • Monoisotopic mass456.226044 Da
  • ChemSpider ID3497539

More details:

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

2-{[2,5-Diethoxy-4-(4-morpholinyl)phenyl]amino}-2-oxoethyl 3,5-dimethylbenzoate [ACD/IUPAC Name]
2-{[2,5-Diethoxy-4-(4-morpholinyl)phenyl]amino}-2-oxoethyl-3,5-dimethylbenzoat [German] [ACD/IUPAC Name]
3,5-Diméthylbenzoate de 2-{[2,5-diéthoxy-4-(4-morpholinyl)phényl]amino}-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,5-dimethyl-, 2-[[2,5-diethoxy-4-(4-morpholinyl)phenyl]amino]-2-oxoethyl ester [ACD/Index Name]

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

MLS000391043 [DBID]
SMR000260080 [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: 685.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.5±3.0 kJ/mol
Flash Point: 368.3±31.5 °C
Index of Refraction: 1.574
Molar Refractivity: 126.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 148.47
ACD/KOC (pH 5.5): 726.96
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 925.24
ACD/KOC (pH 7.4): 4530.38
Polar Surface Area: 86 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 381.7±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-013  (Modified Grain method)
    Subcooled liquid VP: 5.52E-011 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):  0.4607
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2961 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.852E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -15.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7351
   Biowin2 (Non-Linear Model)     :   0.9643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7469  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4834
   Biowin6 (MITI Non-Linear Model):   0.1057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3179
 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):  7.36E-009 Pa (5.52E-011 mm Hg)
  Log Koa (Koawin est  ): 19.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  408 
       Octanol/air (Koa) model:  4.1E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 288.5586 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.688 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2424
      Log Koc:  3.385 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.195E-002  L/mol-sec
  Kb Half-Life at pH 8:     154.412  days   
  Kb Half-Life at pH 7:       4.228  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.427 (BCF = 267.5)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.446E+013  hours   (3.103E+012 days)
    Half-Life from Model Lake : 8.123E+014  hours   (3.385E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       8.14e-007       0.89         1000       
   Water     3.99            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  2.01            3.89e+004    0          
     Persistence Time: 8.16e+003 hr

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