ChemSpider 2D Image | Balinol | C14H24O

Balinol

  • Molecular FormulaC14H24O
  • Average mass208.340 Da
  • Monoisotopic mass208.182709 Da
  • ChemSpider ID4942687

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Ethyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol [ACD/IUPAC Name]
(2E)-2-Ethyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol [German] [ACD/IUPAC Name]
(2E)-2-Éthyl-4-(2,2,3-triméthyl-3-cyclopentén-1-yl)-2-butén-1-ol [French] [ACD/IUPAC Name]
(2E)-2-ETHYL-4-(2,2,3-TRIMETHYLCYCLOPENT-3-EN-1-YL)BUT-2-EN-1-OL
(E)-2-ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol
106155-01-5 [RN]
106185-75-5 [RN]
248-908-8 [EINECS]
28219-61-6 [RN]
2-Buten-1-ol, 2-ethyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)- [ACD/Index Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 287.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 61.1±6.0 kJ/mol
Flash Point: 103.5±15.0 °C
Index of Refraction: 1.478
Molar Refractivity: 66.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1243.45
ACD/KOC (pH 5.5): 5711.30
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1243.45
ACD/KOC (pH 7.4): 5711.30
Polar Surface Area: 20 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 232.9±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.18E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000153 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):  5.256
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.877 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 :   5.09E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.745E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -2.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6232
   Biowin2 (Non-Linear Model)     :   0.3647
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6866  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5232  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5155
   Biowin6 (MITI Non-Linear Model):   0.3646
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1667
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0204 Pa (0.000153 mm Hg)
  Log Koa (Koawin est  ): 7.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000147 
       Octanol/air (Koa) model:  1.63E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00528 
       Mackay model           :  0.0116 
       Octanol/air (Koa) model:  0.0013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.9754 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.701 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 Min
   Fraction sorbed to airborne particulates (phi): 0.00846 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  685.5
      Log Koc:  2.836 

 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 = 3.256 (BCF = 1802)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      18.08  hours
    Half-Life from Model Lake :      318.2  hours   (13.26 days)

 Removal In Wastewater Treatment:
    Total removal:              81.80  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.74  percent
    Total to Air:                0.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0154          0.393        1000       
   Water     9.48            900          1000       
   Soil      61.2            1.8e+003     1000       
   Sediment  29.3            8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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