ChemSpider 2D Image | 6-Phenyl-hexa-3,5-dien-2-one | C12H12O

6-Phenyl-hexa-3,5-dien-2-one

  • Molecular FormulaC12H12O
  • Average mass172.223 Da
  • Monoisotopic mass172.088821 Da
  • ChemSpider ID4647469

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E,5E)-6-Phenyl-3,5-hexadien-2-on [German] [ACD/IUPAC Name]
(3E,5E)-6-Phenyl-3,5-hexadien-2-one [ACD/IUPAC Name]
(3E,5E)-6-Phényl-3,5-hexadién-2-one [French] [ACD/IUPAC Name]
(3E,5E)-6-phenylhexa-3,5-dien-2-one
3,5-Hexadien-2-one, 6-phenyl-, (3E,5E)- [ACD/Index Name]
4173-44-8 [RN]
6-Phenyl-hexa-3,5-dien-2-one
"6-PHENYLHEXA-3,5-DIEN-2-ONE"
(3E,5E)-6-Phenyl-hexa-3,5-dien-2-one
29179-13-3 [RN]
More...

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

ZINC01761712 [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: 317.1±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 117.8±21.3 °C
Index of Refraction: 1.572
Molar Refractivity: 56.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.64
ACD/KOC (pH 5.5): 449.29
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.64
ACD/KOC (pH 7.4): 449.29
Polar Surface Area: 17 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 170.7±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00299  (Modified Grain method)
    MP  (exp database):  68 deg C
    Subcooled liquid VP: 0.00759 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):  241.6
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.511 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 :   1.48E-006  atm-m3/mole
   Group Method:   1.04E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.805E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -4.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8005
   Biowin2 (Non-Linear Model)     :   0.8709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8181  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3838
   Biowin6 (MITI Non-Linear Model):   0.2934
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1884
 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):  1.01 Pa (0.00759 mm Hg)
  Log Koa (Koawin est  ): 7.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96E-006 
       Octanol/air (Koa) model:  2.56E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000107 
       Mackay model           :  0.000237 
       Octanol/air (Koa) model:  0.000205 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.7352 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.989 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.243999 E-17 cm3/molecule-sec
      Half-Life =     0.044 Days (at 7E11 mol/cm3)
      Half-Life =      1.048 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  523.7
      Log Koc:  2.719 

 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 = 1.460 (BCF = 28.82)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7389  hours   (307.9 days)
    Half-Life from Model Lake : 8.072E+004  hours   (3363 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0698          0.685        1000       
   Water     25.8            360          1000       
   Soil      73.8            720          1000       
   Sediment  0.3             3.24e+003    0          
     Persistence Time: 459 hr

Click to predict properties on the Chemicalize site


Advertisement