ChemSpider 2D Image | Piquerol A | C10H14O2

Piquerol A

  • Molecular FormulaC10H14O2
  • Average mass166.217 Da
  • Monoisotopic mass166.099380 Da
  • ChemSpider ID142049

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,4R,5S)-5-Isopropenyl-6-methylen-2-cyclohexen-1,4-diol [German] [ACD/IUPAC Name]
(1S,4R,5S)-5-Isopropenyl-6-methylene-2-cyclohexene-1,4-diol [ACD/IUPAC Name]
(1S,4R,5S)-5-Isopropényl-6-méthylène-2-cyclohexène-1,4-diol [French] [ACD/IUPAC Name]
2-Cyclohexene-1,4-diol, 5-methylene-6-(1-methylethenyl)-, (1R,4S,6S)- [ACD/Index Name]
2-Cyclohexene-1,4-diol, 5-methylene-6-(1-methylethenyl)-, (1α,4α,6α)-(+)-
32151-10-3 [RN]
Piquerol A
rel-(+)-(1R,4S,6S)-5-Methylene-6-(1-methylethenyl)-2-cyclohexene-1,4-diol
Piquerol B

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

C09887 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 280.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 60.2±6.0 kJ/mol
Flash Point: 131.6±21.9 °C
Index of Refraction: 1.532
Molar Refractivity: 48.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 3.57
ACD/KOC (pH 5.5): 86.59
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 3.57
ACD/KOC (pH 7.4): 86.59
Polar Surface Area: 40 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 38.2±5.0 dyne/cm
Molar Volume: 155.8±5.0 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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000155  (Modified Grain method)
    Subcooled liquid VP: 0.00026 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):  1204
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22355 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 :   3.78E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.816E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -4.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9859
   Biowin2 (Non-Linear Model)     :   0.9470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1518  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8668  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6148
   Biowin6 (MITI Non-Linear Model):   0.3864
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6993
 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):  0.0347 Pa (0.00026 mm Hg)
  Log Koa (Koawin est  ): 6.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E-005 
       Octanol/air (Koa) model:  1.66E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00312 
       Mackay model           :  0.00688 
       Octanol/air (Koa) model:  0.000133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.1439 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.725 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    22.400000 E-17 cm3/molecule-sec
      Half-Life =     0.051 Days (at 7E11 mol/cm3)
      Half-Life =      1.228 Hrs
   Fraction sorbed to airborne particulates (phi): 0.005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.856 (BCF = 7.179)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1998  hours   (83.26 days)
    Half-Life from Model Lake : 2.191E+004  hours   (912.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0779          0.665        1000       
   Water     31.7            360          1000       
   Soil      68.1            720          1000       
   Sediment  0.115           3.24e+003    0          
     Persistence Time: 416 hr

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