ChemSpider 2D Image | 3,5-Dihydroxyphenylpropionoic acid | C9H10O4

3,5-Dihydroxyphenylpropionoic acid

  • Molecular FormulaC9H10O4
  • Average mass182.173 Da
  • Monoisotopic mass182.057907 Da
  • ChemSpider ID141878

More details:

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

3-(3,5-Dihydroxyphenyl)propanoic acid [ACD/IUPAC Name]
3-(3,5-Dihydroxyphenyl)propansäure [German] [ACD/IUPAC Name]
3,5-Dihydroxyphenylpropionoic acid [Wiki]
Acide 3-(3,5-dihydroxyphényl)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 3,5-dihydroxy- [ACD/Index Name]
26539-01-5 [RN]
29654-55-5 [RN]
3-(3,5-dihydroxyphenyl)-1-propanoic acid
3,5-Dihydroxybenzenepropanoic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 415.5±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 219.2±16.6 °C
Index of Refraction: 1.620
Molar Refractivity: 45.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.38
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.86
ACD/LogD (pH 7.4): -2.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 69.1±3.0 dyne/cm
Molar Volume: 130.2±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-007  (Modified Grain method)
    Subcooled liquid VP: 5.13E-006 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):  3.745e+004
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0993e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.36E-016  atm-m3/mole
   Group Method:   1.31E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.061E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -13.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0198
   Biowin2 (Non-Linear Model)     :   0.9695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1991  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9813  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4982
   Biowin6 (MITI Non-Linear Model):   0.5108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8022
 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):  0.000684 Pa (5.13E-006 mm Hg)
  Log Koa (Koawin est  ): 14.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00439 
       Octanol/air (Koa) model:  202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.137 
       Mackay model           :  0.26 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.8104 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.198 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  126.7
      Log Koc:  2.103 

 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: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.032E+012  hours   (2.514E+011 days)
    Half-Life from Model Lake : 6.581E+013  hours   (2.742E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       3.34e-009       1.27         1000       
   Water     31.2            360          1000       
   Soil      68.7            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 635 hr


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