ChemSpider 2D Image | Perilla ketone | C10H14O2

Perilla ketone

  • Molecular FormulaC10H14O2
  • Average mass166.217 Da
  • Monoisotopic mass166.099380 Da
  • ChemSpider ID61667

More details:

Featured data source
The Merck Index Online

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

1-(3-Furyl)-4-methyl-1-pentanon [German] [ACD/IUPAC Name]
1-(3-Furyl)-4-methyl-1-pentanone [ACD/IUPAC Name]
1-(3-Furyl)-4-méthyl-1-pentanone [French] [ACD/IUPAC Name]
1-(3-Furyl)-4-methylpentan-1-one
1-(furan-3-yl)-4-methylpentan-1-one
1-Pentanone, 1- (3-furanyl)-4-methyl-
1-Pentanone, 1-(3-furanyl)-4-methyl- [ACD/Index Name]
553-84-4 [RN]
b-Furyl Isoamyl Ketone
CV69S6Y94V
More...

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

AIDS031293 [DBID]
AIDS-031293 [DBID]
BRN 0114624 [DBID]
NCI60_003097 [DBID]
NSC 348407 [DBID]
NSC348407 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1230 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.55 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 15 min; CAS no: 553844; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Raina, V.K.; Srivastava, S.K.; Jain, N.; Ahmad, A.; Syamasundar, K.V.; Aggarwal, K.K., Essential oil composition of Curcuma longa L. cv. Roma from the plains of northern India, Flavour Fragr. J., 17, 2002, 99-102.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1811 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min)=> 4C/min => 220C(10min) =>1C/min =>240C; CAS no: 553844; Active phase: HP Innowax FSP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Demirci, B.; Donmez, A.A., Composition of the essential oil of Perilla frutescens (L.) britton from Turkey, Flavour Fragr. J., 18, 2003, 122-123.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 224.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 96.8±6.4 °C
Index of Refraction: 1.465
Molar Refractivity: 47.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 79.64
ACD/KOC (pH 5.5): 798.78
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 79.64
ACD/KOC (pH 7.4): 798.78
Polar Surface Area: 30 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 170.2±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) =  2.93
    Log Kow (Exper. database match) =  2.76
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.44  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  196 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  281.5
       log Kow used: 2.76 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1107.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.419E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (exp database)
  Log Kaw used:  -2.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6752
   Biowin2 (Non-Linear Model)     :   0.5487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8094  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5857  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4090
   Biowin6 (MITI Non-Linear Model):   0.4302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1151
 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):  53.6 Pa (0.402 mm Hg)
  Log Koa (Koawin est  ): 5.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.6E-008 
       Octanol/air (Koa) model:  1.14E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.02E-006 
       Mackay model           :  4.48E-006 
       Octanol/air (Koa) model:  9.1E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.9822 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.853 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.25E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  254.5
      Log Koc:  2.406 

 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 = 0.585 (BCF = 3.848)
       log Kow used: 2.76 (expkow database)

 Volatilization from Water:
    Henry LC:  3.04E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      26.15  hours   (1.089 days)
    Half-Life from Model Lake :      393.3  hours   (16.39 days)

 Removal In Wastewater Treatment:
    Total removal:               5.65  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  percent
    Total to Air:                1.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.649           5.71         1000       
   Water     25              360          1000       
   Soil      74.1            720          1000       
   Sediment  0.27            3.24e+003    0          
     Persistence Time: 435 hr

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