ChemSpider 2D Image | cpd L3 | C15H20O

cpd L3

  • Molecular FormulaC15H20O
  • Average mass216.319 Da
  • Monoisotopic mass216.151413 Da
  • ChemSpider ID10271031

More details:

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

1-(4-Hexylphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
1-(4-Hexylphenyl)-2-propen-1-one [ACD/IUPAC Name]
1-(4-Hexylphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
1-(4-hexylphenyl)prop-2-en-1-one
1-(4-Hexyphenyl)-2-propane-1-one
131906-57-5 [RN]
2-Propen-1-one, 1-(4-hexylphenyl)- [ACD/Index Name]
cpd L3
L3 Antagonist TR-SIR-2
MFCD08702653
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

H6039_SIGMA [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: 320.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 133.8±18.1 °C
Index of Refraction: 1.506
Molar Refractivity: 68.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3539.91
ACD/KOC (pH 5.5): 12077.10
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3539.91
ACD/KOC (pH 7.4): 12077.10
Polar Surface Area: 17 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 231.4±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000453  (Modified Grain method)
    Subcooled liquid VP: 0.0012 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):  1.818
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0488 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 :   2.35E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.093E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -3.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8145
   Biowin2 (Non-Linear Model)     :   0.8704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9221  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3801
   Biowin6 (MITI Non-Linear Model):   0.3303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5732
 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):  0.16 Pa (0.0012 mm Hg)
  Log Koa (Koawin est  ): 8.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E-005 
       Octanol/air (Koa) model:  2.74E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000677 
       Mackay model           :  0.0015 
       Octanol/air (Koa) model:  0.00218 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.3258 E-12 cm3/molecule-sec
      Half-Life =     0.526 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.315 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3233
      Log Koc:  3.510 

 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 = 2.334 (BCF = 215.7)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      38.14  hours   (1.589 days)
    Half-Life from Model Lake :      539.5  hours   (22.48 days)

 Removal In Wastewater Treatment:
    Total removal:              78.72  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.82  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.887           11.7         1000       
   Water     17.2            360          1000       
   Soil      60.8            720          1000       
   Sediment  21              3.24e+003    0          
     Persistence Time: 570 hr

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