ChemSpider 2D Image | 2,2-Dimethyl-4-pentenoic acid | C7H12O2

2,2-Dimethyl-4-pentenoic acid

  • Molecular FormulaC7H12O2
  • Average mass128.169 Da
  • Monoisotopic mass128.083725 Da
  • ChemSpider ID123520

More details:






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

16386-93-9 [RN]
2,2-Dimethyl-4-pentenoic acid [ACD/IUPAC Name]
2,2-Dimethyl-4-pentensäure [German] [ACD/IUPAC Name]
2,2-dimethylpent-4-enoic acid
4-Pentenoic acid, 2,2-dimethyl- [ACD/Index Name]
Acide 2,2-diméthyl-4-penténoïque [French] [ACD/IUPAC Name]
MFCD00012304 [MDL number]
[16386-93-9]
2,2-dimethyl-4-pentenoic acid, 95%
2,2-dimethyl-4-pentenoic acid, 97%
More...

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

305138_ALDRICH [DBID]
CCRIS 4693 [DBID]
LMFA01020121 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 202.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 48.3±6.0 kJ/mol
Flash Point: 88.3±0.0 °C
Index of Refraction: 1.447
Molar Refractivity: 35.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 2.60
ACD/KOC (pH 5.5): 40.40
ACD/LogD (pH 7.4): -0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 133.9±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.263  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2546
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8657.6 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 :   1.68E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.742E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -4.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5753
   Biowin2 (Non-Linear Model)     :   0.5271
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0684  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8949  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6484
   Biowin6 (MITI Non-Linear Model):   0.7136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3349
 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):  32.3 Pa (0.242 mm Hg)
  Log Koa (Koawin est  ): 6.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E-008 
       Octanol/air (Koa) model:  6.97E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.36E-006 
       Mackay model           :  7.44E-006 
       Octanol/air (Koa) model:  5.57E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.3034 E-12 cm3/molecule-sec
      Half-Life =     0.378 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.535 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 5.4E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.03
      Log Koc:  1.001 

 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: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      395.7  hours   (16.49 days)
    Half-Life from Model Lake :       4412  hours   (183.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.663           6.5          1000       
   Water     28.8            360          1000       
   Soil      70.4            720          1000       
   Sediment  0.146           3.24e+003    0          
     Persistence Time: 436 hr




                    

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