ChemSpider 2D Image | 3-Methoxy-4-{2-[4-(2-methyl-2-propanyl)phenoxy]ethoxy}benzaldehyde | C20H24O4

3-Methoxy-4-{2-[4-(2-methyl-2-propanyl)phenoxy]ethoxy}benzaldehyde

  • Molecular FormulaC20H24O4
  • Average mass328.402 Da
  • Monoisotopic mass328.167450 Da
  • ChemSpider ID1707607

More details:

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

3-Methoxy-4-{2-[4-(2-methyl-2-propanyl)phenoxy]ethoxy}benzaldehyd [German] [ACD/IUPAC Name]
3-Methoxy-4-{2-[4-(2-methyl-2-propanyl)phenoxy]ethoxy}benzaldehyde [ACD/IUPAC Name]
3-Méthoxy-4-{2-[4-(2-méthyl-2-propanyl)phénoxy]éthoxy}benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 4-[2-[4-(1,1-dimethylethyl)phenoxy]ethoxy]-3-methoxy- [ACD/Index Name]
299443-50-8 [RN]
4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxybenzaldehyde
4-[2-(4-tert-Butyl-phenoxy)-ethoxy]-3-methoxy-benzaldehyde
VS-07952

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

ZINC02985099 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 476.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 208.3±28.8 °C
Index of Refraction: 1.549
Molar Refractivity: 95.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1066.05
ACD/KOC (pH 5.5): 5115.45
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1066.05
ACD/KOC (pH 7.4): 5115.45
Polar Surface Area: 45 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 300.7±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-007  (Modified Grain method)
    Subcooled liquid VP: 3.12E-006 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):  0.4508
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10629 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-010  atm-m3/mole
   Group Method:   7.56E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.284E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -7.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0876
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1093  (months      )
   Biowin4 (Primary Survey Model) :   3.6485  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9578
   Biowin6 (MITI Non-Linear Model):   0.8736
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2241
 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):  0.000416 Pa (3.12E-006 mm Hg)
  Log Koa (Koawin est  ): 12.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00721 
       Octanol/air (Koa) model:  0.861 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.207 
       Mackay model           :  0.366 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.4576 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.903 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.286 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.65E+004
      Log Koc:  4.217 

 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 = 3.148 (BCF = 1406)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1405  hours   (58.55 days)
    Half-Life from Model Lake : 1.548E+004  hours   (645.1 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       0.0738          3.81         1000       
   Water     8.75            1.44e+003    1000       
   Soil      64.5            2.88e+003    1000       
   Sediment  26.7            1.3e+004     0          
     Persistence Time: 2.24e+003 hr

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