ChemSpider 2D Image | 3-(2-Ethoxy-4-(4-(3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy)butoxy)phenyl)propanoic acid | C27H36O7

3-(2-Ethoxy-4-(4-(3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy)butoxy)phenyl)propanoic acid

  • Molecular FormulaC27H36O7
  • Average mass472.570 Da
  • Monoisotopic mass472.246094 Da
  • ChemSpider ID9492384

More details:

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

3-(2-Ethoxy-4-(4-(3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy)butoxy)phenyl)propanoic acid
3-(2-Ethoxy-4-{4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy}phenyl)propanoic acid [ACD/IUPAC Name]
3-(2-Ethoxy-4-{4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy}phenyl)propansäure [German] [ACD/IUPAC Name]
Acide 3-(2-éthoxy-4-{4-[3-hydroxy-2-méthyl-4-(3-méthylbutanoyl)phénoxy]butoxy}phényl)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 2-ethoxy-4-[4-[3-hydroxy-2-methyl-4-(3-methyl-1-oxobutyl)phenoxy]butoxy]- [ACD/Index Name]
3-(2-Ethoxy-4-{4-[3-hydroxy-2-methyl-4-(3-methyl-butyryl)-phenoxy]-butoxy}-phenyl)-propionic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 656.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 214.1±25.0 °C
Index of Refraction: 1.547
Molar Refractivity: 130.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 6.54
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1268.62
ACD/KOC (pH 5.5): 3461.08
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 14.45
ACD/KOC (pH 7.4): 39.42
Polar Surface Area: 102 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 411.9±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) =  7.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-014  (Modified Grain method)
    Subcooled liquid VP: 5.02E-012 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):  0.003417
       log Kow used: 7.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.061349 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-015  atm-m3/mole
   Group Method:   2.62E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.438E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.58  (KowWin est)
  Log Kaw used:  -13.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2230
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2293  (months      )
   Biowin4 (Primary Survey Model) :   3.6633  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5784
   Biowin6 (MITI Non-Linear Model):   0.2800
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0524
 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):  6.69E-010 Pa (5.02E-012 mm Hg)
  Log Koa (Koawin est  ): 20.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.48E+003 
       Octanol/air (Koa) model:  1.34E+008 
   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 = 239.7993 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 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    :  9.204E+004
      Log Koc:  4.964 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.487E+011  hours   (3.12E+010 days)
    Half-Life from Model Lake : 8.168E+012  hours   (3.403E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.00106         1.07         1000       
   Water     1.21            1.44e+003    1000       
   Soil      41.1            2.88e+003    1000       
   Sediment  57.7            1.3e+004     0          
     Persistence Time: 6.02e+003 hr

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