ChemSpider 2D Image | Ethyl ({3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-2-cyanophenyl}amino)(oxo)acetate | C25H28N2O8

Ethyl ({3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-2-cyanophenyl}amino)(oxo)acetate

  • Molecular FormulaC25H28N2O8
  • Average mass484.498 Da
  • Monoisotopic mass484.184570 Da
  • ChemSpider ID110976

More details:

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

({3-[3-(4-Acétyl-3-hydroxy-2-propylphénoxy)-2-hydroxypropoxy]-2-cyanophényl}amino)(oxo)acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-2-cyanophenyl]amino]-2-oxo-, ethyl ester [ACD/Index Name]
Ethyl ({3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-2-cyanophenyl}amino)(oxo)acetate [ACD/IUPAC Name]
Ethyl-({3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-2-cyanphenyl}amino)(oxo)acetat [German] [ACD/IUPAC Name]
91327-53-6 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL274975/
N-{3-[3-(4-Acetyl-3-hydroxy-2-propyl-phenoxy)-2-hydroxy-propoxy]-2-cyano-phenyl}-oxalamic acid ethyl ester

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

Wy 44329 [DBID]
Wy-44329 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.594
Molar Refractivity: 123.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 581.91
ACD/KOC (pH 5.5): 3316.47
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 578.32
ACD/KOC (pH 7.4): 3296.00
Polar Surface Area: 155 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 65.0±5.0 dyne/cm
Molar Volume: 364.7±5.0 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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-019  (Modified Grain method)
    Subcooled liquid VP: 1.54E-016 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):  4.987
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  414.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.53E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.534E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -21.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.8081
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1349  (months      )
   Biowin4 (Primary Survey Model) :   3.7505  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6799
   Biowin6 (MITI Non-Linear Model):   0.3161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2819
 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):  2.05E-014 Pa (1.54E-016 mm Hg)
  Log Koa (Koawin est  ): 24.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E+008 
       Octanol/air (Koa) model:  7.21E+011 
   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 = 223.5352 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.574 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  36.67
      Log Koc:  1.564 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.128 (BCF = 1.344)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  8.53E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.511E+020  hours   (6.295E+018 days)
    Half-Life from Model Lake : 1.648E+021  hours   (6.867E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       5.8e-007        1.15         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.273           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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