ChemSpider 2D Image | 3-(4-TERT-BUTYLPHENOXYMETHYL)-4-METHOXYBENZALDEHYDE | C19H22O3

3-(4-TERT-BUTYLPHENOXYMETHYL)-4-METHOXYBENZALDEHYDE

  • Molecular FormulaC19H22O3
  • Average mass298.376 Da
  • Monoisotopic mass298.156891 Da
  • ChemSpider ID586558

More details:

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

3-(4-TERT-BUTYLPHENOXYMETHYL)-4-METHOXYBENZALDEHYDE
3-[(4-tert-Butylphenoxy)methyl]-4-methoxybenzaldehyde
3-[[4-(1,1-Dimethylethyl)phenoxy]methyl]-4-methoxybenzaldehyde
329222-86-8 [RN]
4-Methoxy-3-{[4-(2-methyl-2-propanyl)phenoxy]methyl}benzaldehyd [German] [ACD/IUPAC Name]
4-Methoxy-3-{[4-(2-methyl-2-propanyl)phenoxy]methyl}benzaldehyde [ACD/IUPAC Name]
4-Méthoxy-3-{[4-(2-méthyl-2-propanyl)phénoxy]méthyl}benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3-[[4-(1,1-dimethylethyl)phenoxy]methyl]-4-methoxy- [ACD/Index Name]
3-((4-(tert-Butyl)phenoxy)methyl)-4-methoxybenzaldehyde
3-(4- tert -Butyl-phenoxymethyl)-4-methoxy-benzald
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41018743 [DBID]
MFCD01459873 [DBID]
ZINC00035792 [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: 434.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±3.0 kJ/mol
    Flash Point: 208.7±15.1 °C
    Index of Refraction: 1.559
    Molar Refractivity: 89.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.96
    ACD/LogD (pH 5.5): 4.91
    ACD/BCF (pH 5.5): 3180.70
    ACD/KOC (pH 5.5): 11186.67
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 3180.70
    ACD/KOC (pH 7.4): 11186.67
    Polar Surface Area: 36 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 37.9±3.0 dyne/cm
    Molar Volume: 276.5±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.18E-007  (Modified Grain method)
    Subcooled liquid VP: 1.18E-005 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):  0.2574
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21081 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.80E-009  atm-m3/mole
   Group Method:   5.23E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.248E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -6.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9700
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2337  (months      )
   Biowin4 (Primary Survey Model) :   3.6147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6974
   Biowin6 (MITI Non-Linear Model):   0.6210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0132
 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):  0.00157 Pa (1.18E-005 mm Hg)
  Log Koa (Koawin est  ): 11.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00191 
       Octanol/air (Koa) model:  0.189 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0644 
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  0.938 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.3319 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.200 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4851
      Log Koc:  3.686 

 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 = 3.527 (BCF = 3363)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1936  hours   (80.65 days)
    Half-Life from Model Lake : 2.126E+004  hours   (885.8 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       0.0651          4.4          1000       
   Water     5.44            1.44e+003    1000       
   Soil      48.8            2.88e+003    1000       
   Sediment  45.7            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


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