ChemSpider 2D Image | 2-Methoxy-2-methylpropanoic acid | C5H10O3

2-Methoxy-2-methylpropanoic acid

  • Molecular FormulaC5H10O3
  • Average mass118.131 Da
  • Monoisotopic mass118.062996 Da
  • ChemSpider ID8031165

More details:

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

13836-62-9 [RN]
2-Methoxy-2-methylpropanoic acid [ACD/IUPAC Name]
2-Methoxy-2-methylpropansäure [German] [ACD/IUPAC Name]
Acide 2-méthoxy-2-méthylpropanoïque [French] [ACD/IUPAC Name]
MFCD07787581 [MDL number]
Propanoic acid, 2-methoxy-2-methyl- [ACD/Index Name]
(S)-1-Boc-3-(Hydroxymethyl)pyrrolidine
[13836-62-9] [RN]
199174-24-8 [RN]
2-methoxy-2-methylpropanoic acid|propanoic acid, 2-methoxy-2-methyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 205.0±13.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 48.6±6.0 kJ/mol
    Flash Point: 84.5±13.3 °C
    Index of Refraction: 1.422
    Molar Refractivity: 28.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.27
    ACD/LogD (pH 5.5): -1.69
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.33
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 47 Å2
    Polarizability: 11.3±0.5 10-24cm3
    Surface Tension: 32.5±3.0 dyne/cm
    Molar Volume: 112.1±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) =  0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.552  (Modified Grain method)
    Subcooled liquid VP: 0.579 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):  1.734e+005
       log Kow used: 0.19 (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 :   8.00E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.948E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.19  (KowWin est)
  Log Kaw used:  -5.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2327
   Biowin2 (Non-Linear Model)     :   0.0400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0819  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8997  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6122
   Biowin6 (MITI Non-Linear Model):   0.6457
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1927
 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):  77.2 Pa (0.579 mm Hg)
  Log Koa (Koawin est  ): 5.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89E-008 
       Octanol/air (Koa) model:  1.16E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.4E-006 
       Mackay model           :  3.11E-006 
       Octanol/air (Koa) model:  9.29E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3016 E-12 cm3/molecule-sec
      Half-Life =     4.647 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    55.766 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.26E-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]:
    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: 0.19 (estimated)

 Volatilization from Water:
    Henry LC:  8E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7955  hours   (331.5 days)
    Half-Life from Model Lake : 8.688E+004  hours   (3620 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       1.46            112          1000       
   Water     40.1            360          1000       
   Soil      58.4            720          1000       
   Sediment  0.0743          3.24e+003    0          
     Persistence Time: 507 hr

    Click to predict properties on the Chemicalize site


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