ChemSpider 2D Image | 9-Methyl-3-phenyl-2,4-dioxaspiro[5.5]undec-8-ene | C16H20O2

9-Methyl-3-phenyl-2,4-dioxaspiro[5.5]undec-8-ene

  • Molecular FormulaC16H20O2
  • Average mass244.329 Da
  • Monoisotopic mass244.146332 Da
  • ChemSpider ID808785

More details:

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

2,4-Dioxaspiro[5.5]undec-8-ene, 9-methyl-3-phenyl- [ACD/Index Name]
9-Methyl-3-phenyl-2,4-dioxaspiro[5.5]undec-8-en [German] [ACD/IUPAC Name]
9-Methyl-3-phenyl-2,4-dioxaspiro[5.5]undec-8-ene [ACD/IUPAC Name]
9-Méthyl-3-phényl-2,4-dioxaspiro[5.5]undéc-8-ène [French] [ACD/IUPAC Name]
205499-23-6 [RN]
9-METHYL-3-PHENYL-2,4-DIOXASPIRO[5.5]UNDEC-9-ENE

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

ZINC00517533 [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: 364.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.7±3.0 kJ/mol
    Flash Point: 191.2±23.5 °C
    Index of Refraction: 1.559
    Molar Refractivity: 72.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 4.26
    ACD/BCF (pH 5.5): 1018.62
    ACD/KOC (pH 5.5): 4951.48
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1018.62
    ACD/KOC (pH 7.4): 4951.48
    Polar Surface Area: 18 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 40.8±5.0 dyne/cm
    Molar Volume: 223.2±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000293 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):  4.599
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.765 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.99E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.936E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -3.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1193
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4518  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3272  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1924
   Biowin6 (MITI Non-Linear Model):   0.0954
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9917
 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):  0.0391 Pa (0.000293 mm Hg)
  Log Koa (Koawin est  ): 7.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68E-005 
       Octanol/air (Koa) model:  2.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00277 
       Mackay model           :  0.00611 
       Octanol/air (Koa) model:  0.00192 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.4886 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.102 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): 0.00444 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  575.9
      Log Koc:  2.760 

 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 = 2.674 (BCF = 472.6)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      154.4  hours   (6.433 days)
    Half-Life from Model Lake :       1815  hours   (75.63 days)

 Removal In Wastewater Treatment:
    Total removal:              49.71  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.08  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0214          0.496        1000       
   Water     15.5            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  8.84            8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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