ChemSpider 2D Image | Cycloionone | C13H20O

Cycloionone

  • Molecular FormulaC13H20O
  • Average mass192.297 Da
  • Monoisotopic mass192.151413 Da
  • ChemSpider ID99327

More details:

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

2,5,5,8a-Tetramethyl-6,7,8,8a-tetrahydro-5H-1-benzopyran
2,5,5,8a-Tetramethyl-6,7,8,8a-tetrahydro-5H-chromen [German] [ACD/IUPAC Name]
2,5,5,8a-Tetramethyl-6,7,8,8a-tetrahydro-5H-chromene [ACD/IUPAC Name]
2,5,5,8a-Tétraméthyl-6,7,8,8a-tétrahydro-5H-chromène [French] [ACD/IUPAC Name]
226-916-2 [EINECS]
5552-30-7 [RN]
5H-1-Benzopyran, 6,7,8,8a-tetrahydro-2,5,5,8a-tetramethyl- [ACD/Index Name]
5H-Benzopyran, 6,7,8,8a-tetrahydro-2,5,8a-tetramethyl-
6,7,8,8a-Tetrahydro-2,5,5,8a-tetramethyl-(5H)-1-benzopyran
cyclic-β-ionone
More...

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

9Q35X5W89M [DBID]
UNII:9Q35X5W89M [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: 264.3±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 107.8±14.7 °C
Index of Refraction: 1.507
Molar Refractivity: 59.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1156.06
ACD/KOC (pH 5.5): 5421.03
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1156.06
ACD/KOC (pH 7.4): 5421.03
Polar Surface Area: 9 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 31.6±5.0 dyne/cm
Molar Volume: 199.2±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.037  (Modified Grain method)
    Subcooled liquid VP: 0.0595 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):  9.006
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.623 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 :   2.23E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.040E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -0.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0592
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3413  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2537  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3499
   Biowin6 (MITI Non-Linear Model):   0.1838
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9150
 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):  7.93 Pa (0.0595 mm Hg)
  Log Koa (Koawin est  ): 4.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78E-007 
       Octanol/air (Koa) model:  6.17E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.37E-005 
       Mackay model           :  3.03E-005 
       Octanol/air (Koa) model:  4.93E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 345.7935 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.271 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.325001 E-17 cm3/molecule-sec
      Half-Life =     0.044 Days (at 7E11 mol/cm3)
      Half-Life =      1.045 Hrs
   Fraction sorbed to airborne particulates (phi): 2.2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  607.4
      Log Koc:  2.784 

 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 = 2.659 (BCF = 456.1)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.0223 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.451  hours
    Half-Life from Model Lake :      132.1  hours   (5.505 days)

 Removal In Wastewater Treatment:
    Total removal:              92.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    31.46  percent
    Total to Air:               60.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0794          0.434        1000       
   Water     14.4            900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  7.84            8.1e+003     0          
     Persistence Time: 544 hr

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