ChemSpider 2D Image | 1-(5,5-DIMETHYL-1-CYCLOHEXEN-1-YL)-4-PENTEN-1-ONE | C13H20O

1-(5,5-DIMETHYL-1-CYCLOHEXEN-1-YL)-4-PENTEN-1-ONE

  • Molecular FormulaC13H20O
  • Average mass192.297 Da
  • Monoisotopic mass192.151413 Da
  • ChemSpider ID83599

More details:






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

1-(5,5-Dimethyl-1-cyclohexen-1-yl)-4-penten-1-on [German] [ACD/IUPAC Name]
1-(5,5-DIMETHYL-1-CYCLOHEXEN-1-YL)-4-PENTEN-1-ONE [ACD/IUPAC Name]
1-(5,5-Diméthyl-1-cyclohexén-1-yl)-4-pentén-1-one [French] [ACD/IUPAC Name]
1-(5,5-Dimethylcyclohex-1-en-1-yl)pent-4-en-1-one
260-486-7 [EINECS]
4-Penten-1-one, 1-(5,5-dimethyl-1-cyclohexen-1-yl)- [ACD/Index Name]
1-(5,5-dimethyl-1-cyclohexen-1-yl)pent-4-en-1-one
4-PENTEN-1-ONE,1-(5,5-DIMETHYL-1-CYCLOHEXEN-1-YL)-
56973-85-4 [RN]
5863-45-6 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 268.6±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 106.6±19.2 °C
Index of Refraction: 1.472
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 651.54
ACD/KOC (pH 5.5): 3596.00
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 651.54
ACD/KOC (pH 7.4): 3596.00
Polar Surface Area: 17 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 212.0±3.0 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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0187  (Modified Grain method)
    Subcooled liquid VP: 0.0293 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):  7.642
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0873 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-004  atm-m3/mole
   Group Method:   6.00E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.192E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -2.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4789
   Biowin2 (Non-Linear Model)     :   0.1303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5396  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5090
   Biowin6 (MITI Non-Linear Model):   0.4820
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6513
 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):  3.91 Pa (0.0293 mm Hg)
  Log Koa (Koawin est  ): 6.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68E-007 
       Octanol/air (Koa) model:  1.11E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.77E-005 
       Mackay model           :  6.14E-005 
       Octanol/air (Koa) model:  8.85E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.0595 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.135 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 Hrs
   Fraction sorbed to airborne particulates (phi): 4.46E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  721.7
      Log Koc:  2.858 

 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 = 2.723 (BCF = 528.9)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  6E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      14.95  hours
    Half-Life from Model Lake :      279.3  hours   (11.64 days)

 Removal In Wastewater Treatment:
    Total removal:              54.29  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    52.42  percent
    Total to Air:                1.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0689          1.33         1000       
   Water     13.1            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  8.74            8.1e+003     0          
     Persistence Time: 1.1e+003 hr




                    

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