ChemSpider 2D Image | (6R)-2-Methyl-6-(4-methylphenyl)-2-hepten-4-one | C15H20O

(6R)-2-Methyl-6-(4-methylphenyl)-2-hepten-4-one

  • Molecular FormulaC15H20O
  • Average mass216.319 Da
  • Monoisotopic mass216.151413 Da
  • ChemSpider ID9910774
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(6R)-2-Methyl-6-(4-methylphenyl)-2-hepten-4-on [German] [ACD/IUPAC Name]
(6R)-2-Methyl-6-(4-methylphenyl)-2-hepten-4-one [ACD/IUPAC Name]
(6R)-2-Méthyl-6-(4-méthylphényl)-2-heptén-4-one [French] [ACD/IUPAC Name]
2-Hepten-4-one, 2-methyl-6-(4-methylphenyl)-, (6R)- [ACD/Index Name]
(6R)-2-methyl-6-(4-methylphenyl)hept-2-en-4-one
(S)-(+)-Turmerone,Ar
1141-54-4 [RN]
38142-58-4 [RN]
532-65-0 [RN]
CTK0C7757
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 325.7±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 121.6±21.3 °C
Index of Refraction: 1.509
Molar Refractivity: 68.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 687.96
ACD/KOC (pH 5.5): 3738.77
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 687.96
ACD/KOC (pH 7.4): 3738.77
Polar Surface Area: 17 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 228.9±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000992  (Modified Grain method)
    Subcooled liquid VP: 0.00174 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):  4.853
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5541 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 :   1.01E-005  atm-m3/mole
   Group Method:   8.68E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.818E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -3.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7607
   Biowin2 (Non-Linear Model)     :   0.6543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5489  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3764  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3077
   Biowin6 (MITI Non-Linear Model):   0.2109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6769
 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):  0.232 Pa (0.00174 mm Hg)
  Log Koa (Koawin est  ): 7.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-005 
       Octanol/air (Koa) model:  2.01E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000467 
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  0.00161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.3384 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.375 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00075 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2271
      Log Koc:  3.356 

 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 = 2.790 (BCF = 616)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      993.6  hours   (41.4 days)
    Half-Life from Model Lake : 1.096E+004  hours   (456.8 days)

 Removal In Wastewater Treatment:
    Total removal:              57.61  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.06  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0621          1.58         1000       
   Water     15              900          1000       
   Soil      72.8            1.8e+003     1000       
   Sediment  12.1            8.1e+003     0          
     Persistence Time: 1.19e+003 hr




                    

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