ChemSpider 2D Image | Methyl 4-acetoxy-3-hydroxybutanoate | C7H12O5

Methyl 4-acetoxy-3-hydroxybutanoate

  • Molecular FormulaC7H12O5
  • Average mass176.167 Da
  • Monoisotopic mass176.068466 Da
  • ChemSpider ID2033514

More details:






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

4-Acétoxy-3-hydroxybutanoate de méthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-(acetyloxy)-3-hydroxy-, methyl ester [ACD/Index Name]
Methyl 4-acetoxy-3-hydroxybutanoate [ACD/IUPAC Name]
Methyl-4-acetoxy-3-hydroxybutanoat [German] [ACD/IUPAC Name]
110165-01-0 [RN]
AC1MBL2G
ACMC-20mczr
AGN-PC-0KKIPM
AKOS004907420
CTK0G2218
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 275.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 59.7±6.0 kJ/mol
    Flash Point: 108.5±16.7 °C
    Index of Refraction: 1.444
    Molar Refractivity: 39.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -0.79
    ACD/LogD (pH 5.5): -0.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 17.66
    ACD/LogD (pH 7.4): -0.24
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 17.66
    Polar Surface Area: 73 Å2
    Polarizability: 15.7±0.5 10-24cm3
    Surface Tension: 39.9±3.0 dyne/cm
    Molar Volume: 148.9±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) =  -0.64
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  222.74  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -43.82  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0183  (Mean VP of Antoine & Grain methods)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  6.577e+005
           log Kow used: -0.64 (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 :   2.69E-011  atm-m3/mole
       Group Method:   1.65E-012  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  6.450E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.64  (KowWin est)
      Log Kaw used:  -8.959  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.319
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1708
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.2502  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.1809  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   1.0856
       Biowin6 (MITI Non-Linear Model):   0.9842
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.0395
     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):  2.25 Pa (0.0169 mm Hg)
      Log Koa (Koawin est  ): 8.319
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.33E-006 
           Octanol/air (Koa) model:  5.12E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  4.81E-005 
           Mackay model           :  0.000106 
           Octanol/air (Koa) model:  0.00408 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  12.8666 E-12 cm3/molecule-sec
          Half-Life =     0.831 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     9.976 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 7.73E-005 (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]:
      Total Kb for pH > 8 at 25 deg C :  8.371E-002  L/mol-sec
      Kb Half-Life at pH 8:      95.828  days   
      Kb Half-Life at pH 7:       2.624  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: -0.64 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.65E-012 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:  4.71E+008  hours   (1.962E+007 days)
        Half-Life from Model Lake : 5.138E+009  hours   (2.141E+008 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       5.81e-005       20           1000       
       Water     34.4            208          1000       
       Soil      65.6            416          1000       
       Sediment  0.0596          1.87e+003    0          
         Persistence Time: 388 hr
    
    
    
    
                        

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