ChemSpider 2D Image | 12-Methyl-7,16-dioxadispiro[5.2.5.2]hexadec-11-ene | C15H24O2

12-Methyl-7,16-dioxadispiro[5.2.5.2]hexadec-11-ene

  • Molecular FormulaC15H24O2
  • Average mass236.350 Da
  • Monoisotopic mass236.177628 Da
  • ChemSpider ID795944

More details:

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

12-Methyl-7,16-dioxadispiro[5.2.5.2]hexadec-11-en [German] [ACD/IUPAC Name]
12-Methyl-7,16-dioxadispiro[5.2.5.2]hexadec-11-ene [ACD/IUPAC Name]
12-Méthyl-7,16-dioxadispiro[5.2.5.2]hexadéc-11-ène [French] [ACD/IUPAC Name]
7,16-Dioxadispiro[5.2.5.2]hexadec-11-ene, 12-methyl- [ACD/Index Name]
12-methyl-7,16-dioxadispiro[5.2.59.26]hexadec-12-ene
304869-54-3 [RN]

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

ZINC00494336 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 343.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.4±3.0 kJ/mol
    Flash Point: 176.0±23.5 °C
    Index of Refraction: 1.518
    Molar Refractivity: 68.6±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 4.08
    ACD/BCF (pH 5.5): 741.84
    ACD/KOC (pH 5.5): 3946.11
    ACD/LogD (pH 7.4): 4.08
    ACD/BCF (pH 7.4): 741.84
    ACD/KOC (pH 7.4): 3946.11
    Polar Surface Area: 18 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 37.5±5.0 dyne/cm
    Molar Volume: 226.1±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000623  (Modified Grain method)
    Subcooled liquid VP: 0.00252 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):  0.3927
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.453 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.934E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -2.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4276
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2353  (months      )
   Biowin4 (Primary Survey Model) :   3.1804  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3510
   Biowin6 (MITI Non-Linear Model):   0.2140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7001
 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):  0.336 Pa (0.00252 mm Hg)
  Log Koa (Koawin est  ): 7.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E-006 
       Octanol/air (Koa) model:  2.13E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000322 
       Mackay model           :  0.000714 
       Octanol/air (Koa) model:  0.0017 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.0432 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.097 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000518 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  292.9
      Log Koc:  2.467 

 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 = 3.677 (BCF = 4757)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  0.000135 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.236  hours
    Half-Life from Model Lake :      218.8  hours   (9.115 days)

 Removal In Wastewater Treatment:
    Total removal:              90.23  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.20  percent
    Total to Air:                0.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0103          0.495        1000       
   Water     3.92            1.44e+003    1000       
   Soil      49.3            2.88e+003    1000       
   Sediment  46.7            1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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