ChemSpider 2D Image | 4-Methyl-2-methylenepentanoic acid | C7H12O2

4-Methyl-2-methylenepentanoic acid

  • Molecular FormulaC7H12O2
  • Average mass128.169 Da
  • Monoisotopic mass128.083725 Da
  • ChemSpider ID147532

More details:






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

4-Methyl-2-methylenepentanoic acid [ACD/IUPAC Name]
4-Methyl-2-methylenpentansäure [German] [ACD/IUPAC Name]
Acide 4-méthyl-2-méthylènepentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 4-methyl-2-methylene- [ACD/Index Name]
25044-10-4 [RN]
4-Methyl-2-methylene valeric acid
4-Methyl-2-methylenevalerate
4-METHYL-2-METHYLIDENEPENTANOIC ACID
76049-29-1 [RN]
MFCD00797959
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.0±0.1 g/cm3
    Boiling Point: 213.9±9.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 49.6±6.0 kJ/mol
    Flash Point: 120.4±9.6 °C
    Index of Refraction: 1.444
    Molar Refractivity: 35.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.24
    ACD/LogD (pH 5.5): 1.01
    ACD/BCF (pH 5.5): 1.93
    ACD/KOC (pH 5.5): 28.08
    ACD/LogD (pH 7.4): -0.79
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 37 Å2
    Polarizability: 14.1±0.5 10-24cm3
    Surface Tension: 30.6±3.0 dyne/cm
    Molar Volume: 134.0±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) =  2.39
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  208.72  (Adapted Stein & Brown method)
        Melting Pt (deg C):  16.79  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.233  (Mean VP of Antoine & Grain methods)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  2118
           log Kow used: 2.39 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1862.5 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 :   1.06E-006  atm-m3/mole
       Group Method:   3.01E-006  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.855E-005 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.39  (KowWin est)
      Log Kaw used:  -4.363  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.753
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7592
       Biowin2 (Non-Linear Model)     :   0.8620
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.2805  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.0484  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5239
       Biowin6 (MITI Non-Linear Model):   0.5952
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5768
     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):  28.5 Pa (0.214 mm Hg)
      Log Koa (Koawin est  ): 6.753
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.05E-007 
           Octanol/air (Koa) model:  1.39E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  3.8E-006 
           Mackay model           :  8.41E-006 
           Octanol/air (Koa) model:  0.000111 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  22.3796 E-12 cm3/molecule-sec
          Half-Life =     0.478 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.735 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
          Half-Life =     1.007 Days (at 7E11 mol/cm3)
          Half-Life =     24.179 Hrs
       Fraction sorbed to airborne particulates (phi): 6.1E-006 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10.44
          Log Koc:  1.019 
    
     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: 2.39 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.01E-006 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      221.4  hours   (9.224 days)
        Half-Life from Model Lake :       2510  hours   (104.6 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.98  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.72  percent
        Total to Air:                0.17  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       1.24            7.78         1000       
       Water     29.6            208          1000       
       Soil      69.1            416          1000       
       Sediment  0.15            1.87e+003    0          
         Persistence Time: 273 hr
    
    
    
    
                        

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