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Search term: ALXMEIMLYKTBHU (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 1-(2,4-Dimethyl-3-cyclohexen-1-yl)-2,2-dimethyl-1-propanone | C13H22O

1-(2,4-Dimethyl-3-cyclohexen-1-yl)-2,2-dimethyl-1-propanone

  • Molecular FormulaC13H22O
  • Average mass194.313 Da
  • Monoisotopic mass194.167068 Da
  • ChemSpider ID100566

More details:






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

1-(2,4-Dimethyl-3-cyclohexen-1-yl)-2,2-dimethyl-1-propanon [German] [ACD/IUPAC Name]
1-(2,4-Dimethyl-3-cyclohexen-1-yl)-2,2-dimethyl-1-propanone [ACD/IUPAC Name]
1-(2,4-Diméthyl-3-cyclohexén-1-yl)-2,2-diméthyl-1-propanone [French] [ACD/IUPAC Name]
1-(2,4-Dimethylcyclohex-3-en-1-yl)-2,2-dimethylpropan-1-one
1-Propanone, 1-(2,4-dimethyl-3-cyclohexen-1-yl)-2,2-dimethyl- [ACD/Index Name]
274-223-9 [EINECS]
69929-17-5 [RN]
1-(2,4-dimethyl-3-cyclohexenyl)-2,2-dimethylpropan-1-one
1-PROPANONE,1-(2,4-DIMETHYL-3-CYCLOHEXEN-1-YL)-2,2-DIMETHYL-
7248-82-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

15047ZP82F [DBID]
UNII:15047ZP82F [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 258.0±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 100.1±19.2 °C
Index of Refraction: 1.459
Molar Refractivity: 59.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 539.09
ACD/KOC (pH 5.5): 3139.97
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 539.09
ACD/KOC (pH 7.4): 3139.97
Polar Surface Area: 17 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 27.9±3.0 dyne/cm
Molar Volume: 218.5±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0466  (Modified Grain method)
    Subcooled liquid VP: 0.0526 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):  13.45
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.786 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.859E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -1.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4779
   Biowin2 (Non-Linear Model)     :   0.1271
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5351  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3920
   Biowin6 (MITI Non-Linear Model):   0.1807
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5225
 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):  7.01 Pa (0.0526 mm Hg)
  Log Koa (Koawin est  ): 5.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.28E-007 
       Octanol/air (Koa) model:  2.2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.55E-005 
       Mackay model           :  3.42E-005 
       Octanol/air (Koa) model:  1.76E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.1910 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.232 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): 2.48E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  545.1
      Log Koc:  2.736 

 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 = 2.493 (BCF = 311.1)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.000386 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.537  hours
    Half-Life from Model Lake :      155.5  hours   (6.478 days)

 Removal In Wastewater Treatment:
    Total removal:              44.76  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    35.06  percent
    Total to Air:                9.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0371          0.508        1000       
   Water     10.4            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  3.48            8.1e+003     0          
     Persistence Time: 971 hr




                    

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