ChemSpider 2D Image | meta-hydroxyphenylhydracrylic acid | C9H10O4

meta-hydroxyphenylhydracrylic acid

  • Molecular FormulaC9H10O4
  • Average mass182.173 Da
  • Monoisotopic mass182.057907 Da
  • ChemSpider ID93013

More details:






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

3-(3-hydroxyphenyl)-3-hydroxypropanoic acid
3-(3-Hydroxyphenyl)-3-hydroxypropionic acid
3247-75-4 [RN]
3-Hydroxy-3-(3-hydroxyphenyl)propanoic acid [ACD/IUPAC Name]
3-Hydroxy-3-(3-hydroxyphenyl)propansäure [German] [ACD/IUPAC Name]
Acide 3-hydroxy-3-(3-hydroxyphényl)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β,3-dihydroxy- [ACD/Index Name]
meta-hydroxyphenylhydracrylic acid
(3-Hydroxyphenyl)hydracrylate
(3-Hydroxyphenyl)hydracrylic acid
More...

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

9IV9236GRD [DBID]
UNII:9IV9236GRD [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 421.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 223.0±22.4 °C
Index of Refraction: 1.615
Molar Refractivity: 45.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.45
ACD/LogD (pH 5.5): -1.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.09
ACD/LogD (pH 7.4): -3.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 69.7±3.0 dyne/cm
Molar Volume: 130.1±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) =  0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-007  (Modified Grain method)
    Subcooled liquid VP: 2.75E-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):  9.706e+005
       log Kow used: 0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.100E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (KowWin est)
  Log Kaw used:  -14.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0080
   Biowin2 (Non-Linear Model)     :   0.9565
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3775  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1396  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6492
   Biowin6 (MITI Non-Linear Model):   0.7438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9137
 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):  0.000367 Pa (2.75E-006 mm Hg)
  Log Koa (Koawin est  ): 14.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00818 
       Octanol/air (Koa) model:  50.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.228 
       Mackay model           :  0.396 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.0812 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.441 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.312 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.544E+012  hours   (1.477E+011 days)
    Half-Life from Model Lake : 3.866E+013  hours   (1.611E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.04e-008       2.88         1000       
   Water     33.7            208          1000       
   Soil      66.2            416          1000       
   Sediment  0.0593          1.87e+003    0          
     Persistence Time: 390 hr




                    

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