ChemSpider 2D Image | 4-methyl-pent-2-enoic acid | C6H10O2

4-methyl-pent-2-enoic acid

  • Molecular FormulaC6H10O2
  • Average mass114.142 Da
  • Monoisotopic mass114.068077 Da
  • ChemSpider ID557267
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-4-Methyl-2-pentenoic acid [ACD/IUPAC Name]
(2E)-4-Methyl-2-pentensäure [German] [ACD/IUPAC Name]
(2E)-4-methylpent-2-enoic acid
(E)-3-carboxy-1,1-dimethyl-2-propenyl
(E)-4-Methyl-2-pentenoic acid
(E)-4-Methylpent-2-enoic acid
117831-56-8 [RN]
16666-43-6 [RN]
2-Pentenoic acid, 4-methyl-, (2E)- [ACD/Index Name]
4-METHYL-2-PENTENOIC ACID, (2E)-
More...

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

0QP1933PTD [DBID]
LMFA01020112 [DBID]
UNII:0QP1933PTD [DBID]
UNII-0QP1933PTD [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 217.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 50.0±6.0 kJ/mol
Flash Point: 106.0±9.6 °C
Index of Refraction: 1.453
Molar Refractivity: 31.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.11
ACD/KOC (pH 5.5): 21.88
ACD/LogD (pH 7.4): -1.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 116.2±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.115  (Modified Grain method)
    MP  (exp database):  35 deg C
    BP  (exp database):  217 deg C
    Subcooled liquid VP: 0.142 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):  8168
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7431 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 :   7.98E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.115E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -4.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7659
   Biowin2 (Non-Linear Model)     :   0.8840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3115  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0686  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5162
   Biowin6 (MITI Non-Linear Model):   0.5893
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5508
 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):  18.9 Pa (0.142 mm Hg)
  Log Koa (Koawin est  ): 6.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-007 
       Octanol/air (Koa) model:  4.33E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.72E-006 
       Mackay model           :  1.27E-005 
       Octanol/air (Koa) model:  3.46E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.5346 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  25.1946 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.696 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.094 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 9.2E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.314
      Log Koc:  0.800 

 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: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  7.98E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        785  hours   (32.71 days)
    Half-Life from Model Lake :       8653  hours   (360.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.46            9.22         1000       
   Water     33.6            208          1000       
   Soil      64.8            416          1000       
   Sediment  0.0873          1.87e+003    0          
     Persistence Time: 265 hr




                    

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