ChemSpider 2D Image | Perilla ketone | C10H12O2

Perilla ketone

  • Molecular FormulaC10H12O2
  • Average mass164.201 Da
  • Monoisotopic mass164.083725 Da
  • ChemSpider ID39173

More details:

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

1-(3-Furanyl)-4-methyl-3-Penten-1-one
1-(3-Furyl)-4-methyl-3-penten-1-on [German] [ACD/IUPAC Name]
1-(3-Furyl)-4-methyl-3-penten-1-one [ACD/IUPAC Name]
1-(3-Furyl)-4-méthyl-3-pentén-1-one [French] [ACD/IUPAC Name]
3-Penten-1-one, 1-(3-furanyl)-4-methyl- [ACD/Index Name]
553-84-4 [RN]
59204-74-9 [RN]
Egomaketone
O37E2Q1R62
Perilla ketone [Wiki]
More...

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

HSDB 3484 [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: 244.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 106.5±9.1 °C
Index of Refraction: 1.488
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.08
ACD/KOC (pH 5.5): 531.59
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.08
ACD/KOC (pH 7.4): 531.59
Polar Surface Area: 30 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 163.2±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0626  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  241.6
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2373.8 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 :   3.16E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.598E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -2.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6762
   Biowin2 (Non-Linear Model)     :   0.5558
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8138  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5886  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4224
   Biowin6 (MITI Non-Linear Model):   0.3719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0488
 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):  7.93 Pa (0.0595 mm Hg)
  Log Koa (Koawin est  ): 5.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78E-007 
       Octanol/air (Koa) model:  1.35E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.37E-005 
       Mackay model           :  3.03E-005 
       Octanol/air (Koa) model:  1.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.7919 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.029 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): 2.2E-005 (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 = 0.654 (BCF = 4.505)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      25.05  hours   (1.044 days)
    Half-Life from Model Lake :      380.7  hours   (15.86 days)

 Removal In Wastewater Treatment:
    Total removal:               6.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.44  percent
    Total to Air:                1.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0597          0.488        1000       
   Water     24.6            360          1000       
   Soil      75              720          1000       
   Sediment  0.313           3.24e+003    0          
     Persistence Time: 435 hr

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