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ChemSpider 2D Image | 2-[(Ethoxycarbonyl)amino]-2-oxoethyl 3-methoxy-4-{2-[(2-methoxyphenyl)amino]-2-oxoethoxy}benzoate | C22H24N2O9

2-[(Ethoxycarbonyl)amino]-2-oxoethyl 3-methoxy-4-{2-[(2-methoxyphenyl)amino]-2-oxoethoxy}benzoate

  • Molecular FormulaC22H24N2O9
  • Average mass460.434 Da
  • Monoisotopic mass460.148193 Da
  • ChemSpider ID11018195

More details:






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

2-[(Ethoxycarbonyl)amino]-2-oxoethyl 3-methoxy-4-{2-[(2-methoxyphenyl)amino]-2-oxoethoxy}benzoate [ACD/IUPAC Name]
2-[(Ethoxycarbonyl)amino]-2-oxoethyl-3-methoxy-4-{2-[(2-methoxyphenyl)amino]-2-oxoethoxy}benzoat [German] [ACD/IUPAC Name]
3-Méthoxy-4-{2-[(2-méthoxyphényl)amino]-2-oxoéthoxy}benzoate de 2-[(éthoxycarbonyl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-methoxy-4-[2-[(2-methoxyphenyl)amino]-2-oxoethoxy]-, 2-[(ethoxycarbonyl)amino]-2-oxoethyl ester [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.572
Molar Refractivity: 115.8±0.3 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.59
ACD/KOC (pH 5.5): 401.12
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 14.67
ACD/KOC (pH 7.4): 192.30
Polar Surface Area: 138 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 352.3±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.35E-016  (Modified Grain method)
    Subcooled liquid VP: 9.01E-013 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):  12.95
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.648 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.374E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -17.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3084
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0933  (months      )
   Biowin4 (Primary Survey Model) :   3.8492  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6054
   Biowin6 (MITI Non-Linear Model):   0.2177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1453
 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):  1.2E-010 Pa (9.01E-013 mm Hg)
  Log Koa (Koawin est  ): 19.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E+004 
       Octanol/air (Koa) model:  1.18E+007 
   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 =  31.6658 E-12 cm3/molecule-sec
      Half-Life =     0.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.053 Hrs
   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    :  1104
      Log Koc:  3.043 

 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 = 1.099 (BCF = 12.55)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.132E+016  hours   (4.716E+014 days)
    Half-Life from Model Lake : 1.235E+017  hours   (5.145E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       1.46e-006       8.11         1000       
   Water     16.8            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.23e+003 hr




                    

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