ChemSpider 2D Image | 6-Methyl-3-(3-methyl-2-buten-1-yl)-5-hepten-2-one | C13H22O

6-Methyl-3-(3-methyl-2-buten-1-yl)-5-hepten-2-one

  • Molecular FormulaC13H22O
  • Average mass194.313 Da
  • Monoisotopic mass194.167068 Da
  • ChemSpider ID68484

More details:

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

5-Hepten-2-one, 6-methyl-3-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
6-Methyl-3-(3-methyl-2-buten-1-yl)-5-hepten-2-on [German] [ACD/IUPAC Name]
6-Methyl-3-(3-methyl-2-buten-1-yl)-5-hepten-2-one [ACD/IUPAC Name]
6-Méthyl-3-(3-méthyl-2-butén-1-yl)-5-heptén-2-one [French] [ACD/IUPAC Name]
6-methyl-3-(3-methylbut-2-en-1-yl)hept-5-en-2-one
2,7-Nonadiene,2,8-dimethyl-5-acetyl-
2753-03-9 [RN]
5-Hepten-2-one, 6-methyl-3-(3-methyl-2-butenyl)-
6-methyl-3-(3-methylbut-2-enyl)hept-5-en-2-one
6-Methyl-3-(3-methyl-but-2-enyl)-hept-5-en-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01841047 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 276.2±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.5±3.0 kJ/mol
    Flash Point: 99.5±5.6 °C
    Index of Refraction: 1.458
    Molar Refractivity: 62.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 4.04
    ACD/BCF (pH 5.5): 696.51
    ACD/KOC (pH 5.5): 3771.96
    ACD/LogD (pH 7.4): 4.04
    ACD/BCF (pH 7.4): 696.51
    ACD/KOC (pH 7.4): 3771.96
    Polar Surface Area: 17 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 27.0±3.0 dyne/cm
    Molar Volume: 227.5±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0427  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.25
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.543 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.08E-004  atm-m3/mole
   Group Method:   1.02E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.065E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -1.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6619
   Biowin2 (Non-Linear Model)     :   0.4493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7473  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5452  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3144
   Biowin6 (MITI Non-Linear Model):   0.2080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2146
 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):  5.59 Pa (0.0419 mm Hg)
  Log Koa (Koawin est  ): 5.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E-007 
       Octanol/air (Koa) model:  1.26E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.94E-005 
       Mackay model           :  4.3E-005 
       Octanol/air (Koa) model:  1.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.9325 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.698 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.12E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  623.7
      Log Koc:  2.795 

 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 = 2.599 (BCF = 397.5)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  0.000102 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.424  hours
    Half-Life from Model Lake :      219.7  hours   (9.154 days)

 Removal In Wastewater Treatment:
    Total removal:              46.20  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    43.06  percent
    Total to Air:                2.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0154          0.26         1000       
   Water     12.5            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  5.68            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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