ChemSpider 2D Image | Hydroxypropionic acid | C3H6O3

Hydroxypropionic acid

  • Molecular FormulaC3H6O3
  • Average mass90.078 Da
  • Monoisotopic mass90.031693 Da
  • ChemSpider ID61460

More details:

Featured data source
The Merck Index Online

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

Hydroxypropionic acid
207-974-8 [EINECS]
2-Deoxyglyceric acid
3-Hydroxypropanoic acid [ACD/IUPAC Name]
3-HYDROXY-PROPANOIC ACID
3-Hydroxypropansäure [German] [ACD/IUPAC Name]
3-hydroxypropionic acid
503-11-7 [RN]
503-66-2 [RN]
Acide 3-hydroxypropanoïque [French] [ACD/IUPAC Name]
More...

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

BRN 0773806 [DBID]
C01013 [DBID]
CCRIS 4693 [DBID]
CHEBI:33404 [DBID]
LMFA01050003 [DBID]
NSC512927 [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: 279.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 60.2±6.0 kJ/mol
Flash Point: 137.2±19.1 °C
Index of Refraction: 1.455
Molar Refractivity: 19.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.49
ACD/LogD (pH 5.5): -2.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 7.6±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 70.2±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) =  -0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0191  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.89 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-011  atm-m3/mole
   Group Method:   4.77E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.264E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.89  (KowWin est)
  Log Kaw used:  -8.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9361
   Biowin2 (Non-Linear Model)     :   0.9704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5247  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2328  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8853
   Biowin6 (MITI Non-Linear Model):   0.9490
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2076
 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):  2.35 Pa (0.0176 mm Hg)
  Log Koa (Koawin est  ): 8.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E-006 
       Octanol/air (Koa) model:  2.91E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.62E-005 
       Mackay model           :  0.000102 
       Octanol/air (Koa) model:  0.00232 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5425 E-12 cm3/molecule-sec
      Half-Life =     1.930 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.158 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.42E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.165E+008  hours   (4.854E+006 days)
    Half-Life from Model Lake : 1.271E+009  hours   (5.295E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000168        46.3         1000       
   Water     34.4            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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