ChemSpider 2D Image | 4-Methyl-2-phenyl-2-pentenal | C12H14O

4-Methyl-2-phenyl-2-pentenal

  • Molecular FormulaC12H14O
  • Average mass174.239 Da
  • Monoisotopic mass174.104462 Da
  • ChemSpider ID470338

More details:






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

(αZ)-(2-Methylpropylidene)benzeneacetaldehyde
247-869-4 [EINECS]
26643-91-4 [RN]
2-Pentenal, 4-methyl-2-phenyl-
4-Methyl-2-phenyl-2-pentenal [ACD/IUPAC Name]
4-Methyl-2-phenyl-2-pentenal [German] [ACD/IUPAC Name]
4-Méthyl-2-phényl-2-penténal [French] [ACD/IUPAC Name]
4-Methyl-2-phenyl-4-pentenal [ACD/IUPAC Name]
4-Methyl-2-phenylpent-2-enal
Benzeneacetaldehyde, α-(2-methylpropylidene)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00051834 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 295.1±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 113.9±14.3 °C
Index of Refraction: 1.518
Molar Refractivity: 54.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 96.74
ACD/KOC (pH 5.5): 918.13
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 96.74
ACD/KOC (pH 7.4): 918.13
Polar Surface Area: 17 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 181.0±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0126  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  93.9
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  300 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.076E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -3.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0773
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8584  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7979  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6026
   Biowin6 (MITI Non-Linear Model):   0.6915
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3012
 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):  1.69 Pa (0.0127 mm Hg)
  Log Koa (Koawin est  ): 7.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-006 
       Octanol/air (Koa) model:  2.53E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-005 
       Mackay model           :  0.000142 
       Octanol/air (Koa) model:  0.000202 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.5317 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.540 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): 0.000103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  548.9
      Log Koc:  2.739 

 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 = 1.821 (BCF = 66.22)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      176.2  hours   (7.342 days)
    Half-Life from Model Lake :       2033  hours   (84.7 days)

 Removal In Wastewater Treatment:
    Total removal:               8.98  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.60  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.365           3.62         1000       
   Water     24.8            360          1000       
   Soil      74.2            720          1000       
   Sediment  0.694           3.24e+003    0          
     Persistence Time: 460 hr




                    

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