ChemSpider 2D Image | (2E)-2-[(5S)-5-(Hydroxymethyl)-3,3,5-trimethyl-2-vinyl-1-cyclopenten-1-yl]-2-buten-1-ol | C15H24O2

(2E)-2-[(5S)-5-(Hydroxymethyl)-3,3,5-trimethyl-2-vinyl-1-cyclopenten-1-yl]-2-buten-1-ol

  • Molecular FormulaC15H24O2
  • Average mass236.350 Da
  • Monoisotopic mass236.177628 Da
  • ChemSpider ID9022730

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2E)-2-[(5S)-5-(Hydroxymethyl)-3,3,5-trimethyl-2-vinyl-1-cyclopenten-1-yl]-2-buten-1-ol [German] [ACD/IUPAC Name]
(2E)-2-[(5S)-5-(Hydroxymethyl)-3,3,5-trimethyl-2-vinyl-1-cyclopenten-1-yl]-2-buten-1-ol [ACD/IUPAC Name]
(2E)-2-[(5S)-5-(Hydroxyméthyl)-3,3,5-triméthyl-2-vinyl-1-cyclopentén-1-yl]-2-butén-1-ol [French] [ACD/IUPAC Name]
1-Cyclopentene-1-ethanol, 2-ethenyl-β-ethylidene-5-(hydroxymethyl)-3,3,5-trimethyl-, (βE,5S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL480866/
Secobotrytriendiol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 362.0±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 70.4±6.0 kJ/mol
Flash Point: 164.4±15.5 °C
Index of Refraction: 1.545
Molar Refractivity: 73.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.93
ACD/KOC (pH 5.5): 953.13
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.93
ACD/KOC (pH 7.4): 953.13
Polar Surface Area: 40 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 232.3±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-007  (Modified Grain method)
    Subcooled liquid VP: 2.36E-006 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):  4.432
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  477.22 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 :   1.44E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.070E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -4.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5846
   Biowin2 (Non-Linear Model)     :   0.1739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5726  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6114
   Biowin6 (MITI Non-Linear Model):   0.4491
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2473
 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):  0.000315 Pa (2.36E-006 mm Hg)
  Log Koa (Koawin est  ): 8.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00953 
       Octanol/air (Koa) model:  0.000117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.256 
       Mackay model           :  0.433 
       Octanol/air (Koa) model:  0.00931 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.4771 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.525 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.203750 E-17 cm3/molecule-sec
      Half-Life =     0.140 Days (at 7E11 mol/cm3)
      Half-Life =      3.353 Hrs
   Fraction sorbed to airborne particulates (phi): 0.344 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.95
      Log Koc:  1.763 

 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 = 2.728 (BCF = 534.9)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      626.7  hours   (26.11 days)
    Half-Life from Model Lake :       6965  hours   (290.2 days)

 Removal In Wastewater Treatment:
    Total removal:              53.40  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.86  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0323          0.8          1000       
   Water     15.4            900          1000       
   Soil      74.3            1.8e+003     1000       
   Sediment  10.3            8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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