ChemSpider 2D Image | 2-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-2-oxoethyl 3,4-dimethylbenzoate | C21H25NO5

2-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-2-oxoethyl 3,4-dimethylbenzoate

  • Molecular FormulaC21H25NO5
  • Average mass371.427 Da
  • Monoisotopic mass371.173279 Da
  • ChemSpider ID1313490

More details:

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

2-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-2-oxoethyl 3,4-dimethylbenzoate [ACD/IUPAC Name]
2-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-2-oxoethyl-3,4-dimethylbenzoat [German] [ACD/IUPAC Name]
3,4-Diméthylbenzoate de 2-{[2-(3,4-diméthoxyphényl)éthyl]amino}-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4-dimethyl-, 2-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-oxoethyl ester [ACD/Index Name]
{N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}methyl 3,4-dimethylbenzoate
2-((3,4-dimethoxyphenethyl)amino)-2-oxoethyl 3,4-dimethylbenzoate

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

ZINC01913232 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 591.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 311.4±30.1 °C
Index of Refraction: 1.549
Molar Refractivity: 103.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 219.54
ACD/KOC (pH 5.5): 1650.68
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 219.54
ACD/KOC (pH 7.4): 1650.68
Polar Surface Area: 74 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 324.0±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96E-011  (Modified Grain method)
    Subcooled liquid VP: 7.78E-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):  2.948
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5463 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.881E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -11.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3829
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1236  (months      )
   Biowin4 (Primary Survey Model) :   3.6949  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6441
   Biowin6 (MITI Non-Linear Model):   0.4722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7490
 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):  1.04E-006 Pa (7.78E-009 mm Hg)
  Log Koa (Koawin est  ): 15.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89 
       Octanol/air (Koa) model:  883 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.6492 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.049 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9393
      Log Koc:  3.973 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.529E-002  L/mol-sec
  Kb Half-Life at pH 8:     227.343  days   
  Kb Half-Life at pH 7:       6.224  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.178 (BCF = 150.8)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.017E+010  hours   (1.257E+009 days)
    Half-Life from Model Lake : 3.291E+011  hours   (1.371E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       2.99e-005       4.1          1000       
   Water     8.83            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.39            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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