ChemSpider 2D Image | sinugibberol | C20H32O3

sinugibberol

  • Molecular FormulaC20H32O3
  • Average mass320.466 Da
  • Monoisotopic mass320.235138 Da
  • ChemSpider ID10200225

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2-[(1R,2E,6R,8R,11E,15R)-6,11,15-Trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-dien-3-yl]-2-propanol [German] [ACD/IUPAC Name]
2-[(1R,2E,6R,8R,11E,15R)-6,11,15-Trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-dien-3-yl]-2-propanol [ACD/IUPAC Name]
2-[(1R,2E,6R,8R,11E,15R)-6,11,15-Triméthyl-7,16-dioxatricyclo[13.1.0.06,8]hexadéca-2,11-dién-3-yl]-2-propanol [French] [ACD/IUPAC Name]
7,16-Dioxatricyclo[13.1.0.06,8]hexadeca-2,11-diene-3-methanol, α,α,6,11,15-pentamethyl-, (1R,2E,6R,8R,11E,15R)- [ACD/Index Name]
sinugibberol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 426.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±6.0 kJ/mol
Flash Point: 211.9±12.5 °C
Index of Refraction: 1.511
Molar Refractivity: 92.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 986.60
ACD/KOC (pH 5.5): 4839.55
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 986.60
ACD/KOC (pH 7.4): 4839.55
Polar Surface Area: 45 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 307.3±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-008  (Modified Grain method)
    Subcooled liquid VP: 4.95E-007 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):  1.465
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.671E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -7.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6515
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8373  (months      )
   Biowin4 (Primary Survey Model) :   2.9056  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1222
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8672
 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):  6.6E-005 Pa (4.95E-007 mm Hg)
  Log Koa (Koawin est  ): 12.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0455 
       Octanol/air (Koa) model:  0.507 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.621 
       Mackay model           :  0.784 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.8101 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.673 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): 0.703 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  167.6
      Log Koc:  2.224 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.789E+007  L/mol-sec
  Ka Half-Life at pH 7:       0.387  seconds

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.189 (BCF = 1544)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.881E+005  hours   (3.284E+004 days)
    Half-Life from Model Lake : 8.597E+006  hours   (3.582E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00527         0.388        1000       
   Water     7.66            1.44e+003    1000       
   Soil      66.3            2.88e+003    1000       
   Sediment  26.1            1.3e+004     0          
     Persistence Time: 2.59e+003 hr

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