ChemSpider 2D Image | 3-Ethoxy-4-hydroxybenzoic acid | C9H10O4

3-Ethoxy-4-hydroxybenzoic acid

  • Molecular FormulaC9H10O4
  • Average mass182.173 Da
  • Monoisotopic mass182.057907 Da
  • ChemSpider ID85800

More details:

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

3-Ethoxy-4-hydroxybenzoesäure [German] [ACD/IUPAC Name]
3-Ethoxy-4-hydroxybenzoic acid [ACD/IUPAC Name]
5438-38-0 [RN]
Acide 3-éthoxy-4-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-ethoxy-4-hydroxy- [ACD/Index Name]
[5438-38-0] [RN]
3-Ethoxy-4-hydroxy-benzoic acid
3-ethoxy-4-hydroxy-benzoicacid
3-Ethoxy-p-hydroxybenzoic acid
559-54-6 [RN]
More...

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

ASN 13355172 [DBID]
NSC 16681 [DBID]
NSC16681 [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: 359.8±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 147.8±17.2 °C
Index of Refraction: 1.572
Molar Refractivity: 46.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.00
ACD/LogD (pH 7.4): -1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 140.9±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.23E-006  (Modified Grain method)
    Subcooled liquid VP: 6.8E-005 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):  1861
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  878.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.86E-013  atm-m3/mole
   Group Method:   6.14E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.060E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -10.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0854
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8827  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7095  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8811
   Biowin6 (MITI Non-Linear Model):   0.9115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0205
 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):  0.00907 Pa (6.8E-005 mm Hg)
  Log Koa (Koawin est  ): 12.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000331 
       Octanol/air (Koa) model:  0.348 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0118 
       Mackay model           :  0.0258 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5077 E-12 cm3/molecule-sec
      Half-Life =     0.611 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.331 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.46
      Log Koc:  1.498 

 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: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.287E+008  hours   (5.363E+006 days)
    Half-Life from Model Lake : 1.404E+009  hours   (5.85E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.000126        14.7         1000       
   Water     26.4            360          1000       
   Soil      73.6            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 676 hr

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