ChemSpider 2D Image | 4-methyl-2-methylene-pent-4-en-1-ol | C7H12O

4-methyl-2-methylene-pent-4-en-1-ol

  • Molecular FormulaC7H12O
  • Average mass112.170 Da
  • Monoisotopic mass112.088814 Da
  • ChemSpider ID9019654

More details:

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

4-Methyl-2-methylen-4-penten-1-ol [German] [ACD/IUPAC Name]
4-Méthyl-2-méthylène-4-pentén-1-ol [French] [ACD/IUPAC Name]
30457-93-3 [RN]
4-methyl-2-methylidenepent-4-en-1-ol

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

Density: 0.9±0.1 g/cm3
Boiling Point: 171.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.5±6.0 kJ/mol
Flash Point: 69.1±15.0 °C
Index of Refraction: 1.448
Molar Refractivity: 35.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.26
ACD/KOC (pH 5.5): 256.20
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.26
ACD/KOC (pH 7.4): 256.20
Polar Surface Area: 20 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 26.4±3.0 dyne/cm
Molar Volume: 131.4±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  165.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.556  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5010
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6577.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-005  atm-m3/mole
   Group Method:   8.29E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.638E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -3.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8529
   Biowin2 (Non-Linear Model)     :   0.9265
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1113  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8153  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6636
   Biowin6 (MITI Non-Linear Model):   0.7831
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6472
 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):  66 Pa (0.495 mm Hg)
  Log Koa (Koawin est  ): 5.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E-008 
       Octanol/air (Koa) model:  4.69E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.64E-006 
       Mackay model           :  3.64E-006 
       Octanol/air (Koa) model:  3.75E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.2790 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.196 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 2.64E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.28
      Log Koc:  1.052 

 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 = 0.959 (BCF = 9.089)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      35.34  hours   (1.472 days)
    Half-Life from Model Lake :      474.3  hours   (19.76 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  percent
    Total to Air:                0.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.257           1.98         1000       
   Water     30              360          1000       
   Soil      69.7            720          1000       
   Sediment  0.126           3.24e+003    0          
     Persistence Time: 405 hr

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