ChemSpider 2D Image | MFCD00134485 | C10H17NO

MFCD00134485

  • Molecular FormulaC10H17NO
  • Average mass167.248 Da
  • Monoisotopic mass167.131012 Da
  • ChemSpider ID124936

More details:

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

2-Cyclohexen-1-one, 3-(dimethylamino)-5,5-dimethyl- [ACD/Index Name]
3-(Dimethylamino)-5,5-dimethyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
3-(Dimethylamino)-5,5-dimethyl-2-cyclohexen-1-one [ACD/IUPAC Name]
3-(Diméthylamino)-5,5-diméthyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
3-(Dimethylamino)-5,5-dimethylcyclohex-2-en-1-one
31039-88-0 [RN]
5,5-Dimethyl-3-(N,N-dimethylamino)cyclohex-2-enone
MFCD00134485
2-Cyclohexenone,3-(N,N-dimethylamino)-5,5-dimethyl-
3- -5,5-DIMETHYL-2-CYCLOHEXEN-1-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

379107_ALDRICH [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: 233.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 72.6±13.9 °C
Index of Refraction: 1.491
Molar Refractivity: 50.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 3.50
ACD/KOC (pH 5.5): 63.02
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 9.95
ACD/KOC (pH 7.4): 179.05
Polar Surface Area: 20 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 32.7±5.0 dyne/cm
Molar Volume: 172.5±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.033  (Modified Grain method)
    Subcooled liquid VP: 0.0471 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):  4.693e+004
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19676 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.547E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -5.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2856
   Biowin2 (Non-Linear Model)     :   0.0226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3402  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1428  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3624
   Biowin6 (MITI Non-Linear Model):   0.2090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5967
 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):  6.28 Pa (0.0471 mm Hg)
  Log Koa (Koawin est  ): 7.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.78E-007 
       Octanol/air (Koa) model:  2.93E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.73E-005 
       Mackay model           :  3.82E-005 
       Octanol/air (Koa) model:  0.000234 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.8006 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.090 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 2.77E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.4
      Log Koc:  1.877 

 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 = 0.326 (BCF = 2.12)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.729E+004  hours   (720.4 days)
    Half-Life from Model Lake : 1.887E+005  hours   (7863 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.118           2            1000       
   Water     42.5            900          1000       
   Soil      57.3            1.8e+003     1000       
   Sediment  0.0991          8.1e+003     0          
     Persistence Time: 716 hr

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