ChemSpider 2D Image | 4-Hydroxyhydratropate | C9H9O3

4-Hydroxyhydratropate

  • Molecular FormulaC9H9O3
  • Average mass165.167 Da
  • Monoisotopic mass165.055725 Da
  • ChemSpider ID7822311

  • Charge - Charge

More details:

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

2-(4-Hydroxyphenyl)propanoat [German] [ACD/IUPAC Name]
2-(4-Hydroxyphenyl)propanoate [ACD/IUPAC Name]
2-(4-Hydroxyphényl)propanoate [French] [ACD/IUPAC Name]
4-Hydroxyhydratropate
4-Hydroxyphenylpropionate
Benzeneacetic acid, 4-hydroxy-α-methyl-, ion(1-) [ACD/Index Name]
p-hydroxyphenylpropionate
14199-15-6 [RN]
2-(4-Hydroxyphenyl) propionic acid, 4-Hydroxycinnamoate, 4-Hydroxycinnamic acid, 4-Hydroxyhydratropate, (4-Hydroxyphenyl)-2-propionic acid
2-(4-Hydroxyphenyl)propionate
More...

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

c0948 [DBID]

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

Density:
Boiling Point: 328.3±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 166.5±17.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.91
ACD/LogD (pH 7.4): -1.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 60 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000233 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):  4.125e+004
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0845e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.067E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -9.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9116
   Biowin2 (Non-Linear Model)     :   0.9415
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1781  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9647  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4867
   Biowin6 (MITI Non-Linear Model):   0.5284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5609
 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):  0.0311 Pa (0.000233 mm Hg)
  Log Koa (Koawin est  ): 10.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E-005 
       Octanol/air (Koa) model:  0.023 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00348 
       Mackay model           :  0.00767 
       Octanol/air (Koa) model:  0.648 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.3874 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.028 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00557 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.57
      Log Koc:  1.855 

 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: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.235E+008  hours   (5.147E+006 days)
    Half-Life from Model Lake : 1.348E+009  hours   (5.615E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.000131        6.06         1000       
   Water     30.8            360          1000       
   Soil      69.2            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 639 hr

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