ChemSpider 2D Image | 9-(Allyloxy)tricyclo[5.2.1.0~2,6~]dec-3-ene | C13H18O

9-(Allyloxy)tricyclo[5.2.1.02,6]dec-3-ene

  • Molecular FormulaC13H18O
  • Average mass190.281 Da
  • Monoisotopic mass190.135757 Da
  • ChemSpider ID92839

More details:






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

218-908-2 [EINECS]
4,7-Methano-1H-indene, 3a,4,5,6,7,7a-hexahydro-5-(2-propen-1-yloxy)- [ACD/Index Name]
4,7-Methano-1H-indene, 3a,4,5,6,7,7a-hexahydro-5-(2-propenyloxy)-
9-(Allyloxy)tricyclo[5.2.1.02,6]dec-3-en [German] [ACD/IUPAC Name]
9-(Allyloxy)tricyclo[5.2.1.02,6]dec-3-ene [ACD/IUPAC Name]
9-(Allyloxy)tricyclo[5.2.1.02,6]déc-3-ène [French] [ACD/IUPAC Name]
Allyl tricyclo[5.2.1.02,6]dec-4-en-8-yl ether
104263-79-8 [RN]
2279-18-7 [RN]
26912-64-1 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 263.8±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 107.5±17.2 °C
Index of Refraction: 1.533
Molar Refractivity: 57.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 196.79
ACD/KOC (pH 5.5): 1526.36
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 196.79
ACD/KOC (pH 7.4): 1526.36
Polar Surface Area: 9 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 34.8±5.0 dyne/cm
Molar Volume: 184.9±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0512  (Modified Grain method)
    Subcooled liquid VP: 0.0543 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):  62.79
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.44 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 :   1.09E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.042E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -1.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3096
   Biowin2 (Non-Linear Model)     :   0.0422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7700  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5635  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3493
   Biowin6 (MITI Non-Linear Model):   0.0801
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0744
 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):  7.24 Pa (0.0543 mm Hg)
  Log Koa (Koawin est  ): 4.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14E-007 
       Octanol/air (Koa) model:  1.35E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.5E-005 
       Mackay model           :  3.31E-005 
       Octanol/air (Koa) model:  1.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.7124 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.192 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.200001 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.297 Hrs
   Fraction sorbed to airborne particulates (phi): 2.41E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1064
      Log Koc:  3.027 

 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 = 1.908 (BCF = 80.86)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.00109 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.149  hours
    Half-Life from Model Lake :      139.1  hours   (5.796 days)

 Removal In Wastewater Treatment:
    Total removal:              37.45  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     9.04  percent
    Total to Air:               28.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.175           0.84         1000       
   Water     18.8            360          1000       
   Soil      80.3            720          1000       
   Sediment  0.67            3.24e+003    0          
     Persistence Time: 359 hr




                    

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