ChemSpider 2D Image | terpiodiene | C11H14O3

terpiodiene

  • Molecular FormulaC11H14O3
  • Average mass194.227 Da
  • Monoisotopic mass194.094299 Da
  • ChemSpider ID9085663

  • 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

(1S,4E,5R,6S,7R)-4-(2-Propen-1-yliden)-2,10-dioxatricyclo[5.2.1.01,5]decan-6-ol [German] [ACD/IUPAC Name]
(1S,4E,5R,6S,7R)-4-(2-Propen-1-ylidene)-2,10-dioxatricyclo[5.2.1.01,5]decan-6-ol [ACD/IUPAC Name]
(1S,4E,5R,6S,7R)-4-(2-Propén-1-ylidène)-2,10-dioxatricyclo[5.2.1.01,5]décan-6-ol [French] [ACD/IUPAC Name]
2H-5,7a-Epoxybenzofuran-4-ol, hexahydro-3-(2-propen-1-ylidene)-, (3E,3aR,4S,5R,7aS)- [ACD/Index Name]
terpiodiene
2089553-31-9 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 355.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.6±6.0 kJ/mol
Flash Point: 168.9±27.9 °C
Index of Refraction: 1.576
Molar Refractivity: 51.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.62
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 3.26
ACD/KOC (pH 5.5): 81.15
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 3.26
ACD/KOC (pH 7.4): 81.15
Polar Surface Area: 39 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 154.9±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.56E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000261 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):  1.118e+004
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5495.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.728E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -8.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0648
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7005  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5240  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4873
   Biowin6 (MITI Non-Linear Model):   0.1889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4157
 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):  0.0348 Pa (0.000261 mm Hg)
  Log Koa (Koawin est  ): 9.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E-005 
       Octanol/air (Koa) model:  0.00106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0031 
       Mackay model           :  0.00685 
       Octanol/air (Koa) model:  0.0783 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.5927 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.770 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    32.000000 E-17 cm3/molecule-sec
      Half-Life =     0.036 Days (at 7E11 mol/cm3)
      Half-Life =     51.570 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00498 (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 = 0.321 (BCF = 2.093)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.744E+006  hours   (2.81E+005 days)
    Half-Life from Model Lake : 7.357E+007  hours   (3.065E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.00141         0.552        1000       
   Water     36.3            900          1000       
   Soil      63.7            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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