ChemSpider 2D Image | 1-(2,5,5-Trimethylcycloheptyl)ethanone | C12H22O

1-(2,5,5-Trimethylcycloheptyl)ethanone

  • Molecular FormulaC12H22O
  • Average mass182.303 Da
  • Monoisotopic mass182.167068 Da
  • ChemSpider ID82091

More details:

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

1-(2,5,5-trimethylcycloheptyl)ethan-1-one
1-(2,5,5-Trimethylcycloheptyl)ethanon [German] [ACD/IUPAC Name]
1-(2,5,5-Trimethylcycloheptyl)ethanone [ACD/IUPAC Name]
1-(2,5,5-Triméthylcycloheptyl)éthanone [French] [ACD/IUPAC Name]
23361-88-8 [RN]
245-611-5 [EINECS]
Ethanone, 1-(2,5,5-trimethylcycloheptyl)- [ACD/Index Name]
2388-43-4 [RN]
ETHANONE,1-(2,5,5-TRIMETHYLCYCLOHEPTYL)-

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

Density: 0.9±0.1 g/cm3
Boiling Point: 236.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.3±3.0 kJ/mol
Flash Point: 107.1±6.1 °C
Index of Refraction: 1.432
Molar Refractivity: 55.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 670.71
ACD/KOC (pH 5.5): 3671.42
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 670.71
ACD/KOC (pH 7.4): 3671.42
Polar Surface Area: 17 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 25.1±3.0 dyne/cm
Molar Volume: 213.8±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.109  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  29.66
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  210.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-004  atm-m3/mole
   Group Method:   2.28E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.816E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -1.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4837
   Biowin2 (Non-Linear Model)     :   0.1473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5617  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4091  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4606
   Biowin6 (MITI Non-Linear Model):   0.3230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6095
 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):  13.7 Pa (0.103 mm Hg)
  Log Koa (Koawin est  ): 5.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-007 
       Octanol/air (Koa) model:  1.38E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.89E-006 
       Mackay model           :  1.75E-005 
       Octanol/air (Koa) model:  1.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.8308 E-12 cm3/molecule-sec
      Half-Life =     0.513 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.162 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  334.8
      Log Koc:  2.525 

 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 = 2.237 (BCF = 172.6)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.000228 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.845  hours
    Half-Life from Model Lake :      166.1  hours   (6.92 days)

 Removal In Wastewater Treatment:
    Total removal:              28.99  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    21.06  percent
    Total to Air:                7.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.753           12.3         1000       
   Water     11.8            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  1.78            8.1e+003     0          
     Persistence Time: 963 hr

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