ChemSpider 2D Image | 4-(4-Ethoxy-2,5-dimethylphenyl)-4-hydroxybutanoic acid | C14H20O4

4-(4-Ethoxy-2,5-dimethylphenyl)-4-hydroxybutanoic acid

  • Molecular FormulaC14H20O4
  • Average mass252.306 Da
  • Monoisotopic mass252.136154 Da
  • ChemSpider ID4986150

More details:

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

4-(4-Ethoxy-2,5-dimethylphenyl)-4-hydroxybutanoic acid [ACD/IUPAC Name]
4-(4-Ethoxy-2,5-dimethylphenyl)-4-hydroxybutansäure [German] [ACD/IUPAC Name]
4-(4-Ethoxy-2,5-dimethyl-phenyl)-4-hydroxy-butyric acid
879053-42-6 [RN]
Acide 4-(4-éthoxy-2,5-diméthylphényl)-4-hydroxybutanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, 4-ethoxy-γ-hydroxy-2,5-dimethyl- [ACD/Index Name]
4-(4-ethoxy-2,5-dimethyl-phenyl)-4-hydroxy-butyricacid

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

MFCD08056155 [DBID]
BAS 14588686 [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: 437.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 162.5±22.2 °C
Index of Refraction: 1.537
Molar Refractivity: 69.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 3.00
ACD/KOC (pH 5.5): 40.40
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 221.2±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-008  (Modified Grain method)
    Subcooled liquid VP: 2.61E-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):  996.9
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1195.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.029E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -10.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1001
   Biowin2 (Non-Linear Model)     :   0.9899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9583  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9388  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7373
   Biowin6 (MITI Non-Linear Model):   0.7555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4307
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.48E-005 Pa (2.61E-007 mm Hg)
  Log Koa (Koawin est  ): 13.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0862 
       Octanol/air (Koa) model:  10 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.757 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.5450 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.277 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.815 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.99
      Log Koc:  1.204 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.407E+009  hours   (1.419E+008 days)
    Half-Life from Model Lake : 3.716E+010  hours   (1.548E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       2.3e-005        2.55         1000       
   Water     17.9            360          1000       
   Soil      81.9            720          1000       
   Sediment  0.163           3.24e+003    0          
     Persistence Time: 762 hr

Click to predict properties on the Chemicalize site


Advertisement