ChemSpider 2D Image | Methyl 3-hydroxypropanoate | C4H8O3

Methyl 3-hydroxypropanoate

  • Molecular FormulaC4H8O3
  • Average mass104.104 Da
  • Monoisotopic mass104.047340 Da
  • ChemSpider ID72494

More details:

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

3-Hydroxypropanoate de méthyle [French] [ACD/IUPAC Name]
6149-41-3 [RN]
Methyl 3-hydroxypropanoate [ACD/IUPAC Name]
methyl 3-hydroxypropionate
Methyl-3-hydroxypropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 3-hydroxy-, methyl ester [ACD/Index Name]
(S)-4,7-Dimethyl-2,3-dihydrobenzofuran-3-amine
[6149-41-3] [RN]
2-Methyl-3-hydroxypropanoate
3-Hydroxy-propanoic acid methyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 180.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.7 mmHg at 25°C
Enthalpy of Vaporization: 48.5±6.0 kJ/mol
Flash Point: 72.6±12.6 °C
Index of Refraction: 1.414
Molar Refractivity: 23.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.90
ACD/LogD (pH 5.5): -0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.40
ACD/LogD (pH 7.4): -0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.40
Polar Surface Area: 47 Å2
Polarizability: 9.5±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 95.6±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) =  -0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  164.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.257  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  179 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.60 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.51E-009  atm-m3/mole
   Group Method:   1.90E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.521E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.60  (KowWin est)
  Log Kaw used:  -6.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0309
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2693  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0559  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0065
   Biowin6 (MITI Non-Linear Model):   0.9791
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1131
 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):  30.4 Pa (0.228 mm Hg)
  Log Koa (Koawin est  ): 5.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-008 
       Octanol/air (Koa) model:  1.77E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.56E-006 
       Mackay model           :  7.89E-006 
       Octanol/air (Koa) model:  1.42E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7346 E-12 cm3/molecule-sec
      Half-Life =     2.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.109 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.73E-006 (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]:
  Total Kb for pH > 8 at 25 deg C :  1.080E-001  L/mol-sec
  Kb Half-Life at pH 8:      74.282  days   
  Kb Half-Life at pH 7:       2.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.144E+005  hours   (1.31E+004 days)
    Half-Life from Model Lake :  3.43E+006  hours   (1.429E+005 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       0.0662          54.2         1000       
   Water     34.4            208          1000       
   Soil      65.4            416          1000       
   Sediment  0.0597          1.87e+003    0          
     Persistence Time: 385 hr

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