ChemSpider 2D Image | 5-Methyl-2-phenyl-2-hexenal | C13H16O

5-Methyl-2-phenyl-2-hexenal

  • Molecular FormulaC13H16O
  • Average mass188.266 Da
  • Monoisotopic mass188.120117 Da
  • ChemSpider ID500796

More details:

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

21834-92-4 [RN]
244-602-3 [EINECS]
5-Methyl-2-phenyl-2-hexenal [ACD/IUPAC Name]
5-Methyl-2-phenyl-2-hexenal [German] [ACD/IUPAC Name]
5-Méthyl-2-phényl-2-hexénal [French] [ACD/IUPAC Name]
5-Methyl-2-phenylhex-2-enal
Benzeneacetaldehyde, α-(3-methylbutylidene)- [ACD/Index Name]
MFCD00036615 [MDL number]
2-Hexenal, 5-methyl-2-phenyl-
2-Phenyl-5-methylhex-2-enal
More...

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

3199 [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: 310.8±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 123.8±14.9 °C
Index of Refraction: 1.514
Molar Refractivity: 59.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 161.84
ACD/KOC (pH 5.5): 1327.00
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 161.84
ACD/KOC (pH 7.4): 1327.00
Polar Surface Area: 17 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 197.5±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00544  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  30.53
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.414E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -3.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0706
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8274  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7776  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6103
   Biowin6 (MITI Non-Linear Model):   0.6968
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3272
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.725 Pa (0.00544 mm Hg)
  Log Koa (Koawin est  ): 7.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14E-006 
       Octanol/air (Koa) model:  6.03E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000149 
       Mackay model           :  0.000331 
       Octanol/air (Koa) model:  0.000482 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.1267 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.462 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.184000 E-17 cm3/molecule-sec
      Half-Life =     0.525 Days (at 7E11 mol/cm3)
      Half-Life =     12.593 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00024 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1012
      Log Koc:  3.005 

 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 = 2.199 (BCF = 158.2)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      138.3  hours   (5.761 days)
    Half-Life from Model Lake :       1623  hours   (67.64 days)

 Removal In Wastewater Treatment:
    Total removal:              21.00  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.49  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.352           3.54         1000       
   Water     23.9            360          1000       
   Soil      73.8            720          1000       
   Sediment  1.86            3.24e+003    0          
     Persistence Time: 467 hr

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