ChemSpider 2D Image | 2-[(Ethoxycarbonyl)amino]-2-oxoethyl 3,4-dimethoxybenzoate | C14H17NO7

2-[(Ethoxycarbonyl)amino]-2-oxoethyl 3,4-dimethoxybenzoate

  • Molecular FormulaC14H17NO7
  • Average mass311.287 Da
  • Monoisotopic mass311.100494 Da
  • ChemSpider ID1927042

More details:

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

2-[(Ethoxycarbonyl)amino]-2-oxoethyl 3,4-dimethoxybenzoate [ACD/IUPAC Name]
2-[(Ethoxycarbonyl)amino]-2-oxoethyl-3,4-dimethoxybenzoat [German] [ACD/IUPAC Name]
3,4-Diméthoxybenzoate de 2-[(éthoxycarbonyl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4-dimethoxy-, 2-[(ethoxycarbonyl)amino]-2-oxoethyl ester [ACD/Index Name]

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

ZINC03473135 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.513
Molar Refractivity: 75.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.52
ACD/KOC (pH 5.5): 199.32
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 5.55
ACD/KOC (pH 7.4): 96.05
Polar Surface Area: 100 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 250.8±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.89E-009  (Modified Grain method)
    Subcooled liquid VP: 3.31E-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):  182.1
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  967.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.775E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -9.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0373
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5352  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7818  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6450
   Biowin6 (MITI Non-Linear Model):   0.4771
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8909
 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):  4.41E-005 Pa (3.31E-007 mm Hg)
  Log Koa (Koawin est  ): 11.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.068 
       Octanol/air (Koa) model:  0.219 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.711 
       Mackay model           :  0.845 
       Octanol/air (Koa) model:  0.946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.1436 E-12 cm3/molecule-sec
      Half-Life =     0.663 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.778 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.39
      Log Koc:  1.781 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.458E-001  L/mol-sec
  Kb Half-Life at pH 8:      32.643  days   
  Kb Half-Life at pH 7:     326.429  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.889 (BCF = 7.748)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.279E+008  hours   (1.366E+007 days)
    Half-Life from Model Lake : 3.577E+009  hours   (1.491E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       0.000127        15.9         1000       
   Water     22              900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  0.0912          8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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