ChemSpider 2D Image | (2E,4E)-5-(4-Methoxy-2,3,6-trimethylphenyl)-3-methyl-2,4-pentadienal | C16H20O2

(2E,4E)-5-(4-Methoxy-2,3,6-trimethylphenyl)-3-methyl-2,4-pentadienal

  • Molecular FormulaC16H20O2
  • Average mass244.329 Da
  • Monoisotopic mass244.146332 Da
  • ChemSpider ID9185384

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E)-5-(4-Methoxy-2,3,6-trimethylphenyl)-3-methyl-2,4-pentadienal [German] [ACD/IUPAC Name]
(2E,4E)-5-(4-Methoxy-2,3,6-trimethylphenyl)-3-methyl-2,4-pentadienal [ACD/IUPAC Name]
(2E,4E)-5-(4-Méthoxy-2,3,6-triméthylphényl)-3-méthyl-2,4-pentadiénal [French] [ACD/IUPAC Name]
(2E,4E)-5-(4-Methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienal
2,4-Pentadienal, 5-(4-methoxy-2,3,6-trimethylphenyl)-3-methyl-, (2E,4E)- [ACD/Index Name]
(4E)-5-(4-METHOXY-2,3,6-TRIMETHYL PHENYL)-3-METHYL-2,4-PENTADIENAL
(4E)-5-(4-Methoxy-2,3,6-trimethylphenyl)-3-methyl-2,4-pentadienal [ACD/IUPAC Name]
(4E)-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienal
(4e)-5-(4-methoxy-d3-2,3,6-trimethylphenyl)-3-methyl-2,4-pentadienal
[69877-38-9] [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 401.9±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.3±3.0 kJ/mol
    Flash Point: 175.0±18.9 °C
    Index of Refraction: 1.548
    Molar Refractivity: 77.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 3.79
    ACD/BCF (pH 5.5): 443.27
    ACD/KOC (pH 5.5): 2729.52
    ACD/LogD (pH 7.4): 3.79
    ACD/BCF (pH 7.4): 443.27
    ACD/KOC (pH 7.4): 2729.52
    Polar Surface Area: 26 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 34.8±3.0 dyne/cm
    Molar Volume: 243.5±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000147 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):  1.815
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9353 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-007  atm-m3/mole
   Group Method:   1.28E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.694E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -4.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2118
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3989  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5634  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7439
   Biowin6 (MITI Non-Linear Model):   0.6692
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4538
 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):  0.0196 Pa (0.000147 mm Hg)
  Log Koa (Koawin est  ): 9.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000153 
       Octanol/air (Koa) model:  0.00173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0055 
       Mackay model           :  0.0121 
       Octanol/air (Koa) model:  0.121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.7556 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.510 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.108800 E-17 cm3/molecule-sec
      Half-Life =     0.113 Days (at 7E11 mol/cm3)
      Half-Life =      2.721 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0088 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2011
      Log Koc:  3.303 

 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 = 3.039 (BCF = 1093)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7152  hours   (298 days)
    Half-Life from Model Lake : 7.815E+004  hours   (3256 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0258          0.742        1000       
   Water     12.8            900          1000       
   Soil      65.7            1.8e+003     1000       
   Sediment  21.5            8.1e+003     0          
     Persistence Time: 1.34e+003 hr

    Click to predict properties on the Chemicalize site


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