ChemSpider 2D Image | 2-[4-(2-Methyl-2-propanyl)phenoxy]benzaldehyde | C17H18O2

2-[4-(2-Methyl-2-propanyl)phenoxy]benzaldehyde

  • Molecular FormulaC17H18O2
  • Average mass254.324 Da
  • Monoisotopic mass254.130676 Da
  • ChemSpider ID2044113

More details:

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

2-(4-tert-Butylphenoxy)benzaldehyde
2-[4​-(1,1-Dim​ethylethy​l)phenoxy​]benzaldehyde
2-[4-(2-Methyl-2-propanyl)phenoxy]benzaldehyd [German] [ACD/IUPAC Name]
2-[4-(2-Methyl-2-propanyl)phenoxy]benzaldehyde [ACD/IUPAC Name]
2-[4-(2-Méthyl-2-propanyl)phénoxy]benzaldéhyde [French] [ACD/IUPAC Name]
2-[4-(tert-Butyl)phenoxy]benzenecarbaldehyde
Benzaldehyde, 2-[4-(1,1-dimethylethyl)phenoxy]- [ACD/Index Name]
VHR BOR DX1&1&1 [WLN]
[181297-82-5] [RN]
[181308-56-5] [RN]
More...

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

MFCD01568764 [DBID]
ZINC00167656 [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: 349.4±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.4±3.0 kJ/mol
    Flash Point: 140.7±16.7 °C
    Index of Refraction: 1.567
    Molar Refractivity: 77.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.13
    ACD/LogD (pH 5.5): 4.69
    ACD/BCF (pH 5.5): 2173.53
    ACD/KOC (pH 5.5): 8518.03
    ACD/LogD (pH 7.4): 4.69
    ACD/BCF (pH 7.4): 2173.53
    ACD/KOC (pH 7.4): 8518.03
    Polar Surface Area: 26 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 37.9±3.0 dyne/cm
    Molar Volume: 238.4±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-005  (Modified Grain method)
    Subcooled liquid VP: 8.27E-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):  1.658
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7339 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.58E-007  atm-m3/mole
   Group Method:   3.22E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.180E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -4.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8591
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3892  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6967
   Biowin6 (MITI Non-Linear Model):   0.6611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1997
 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):  0.011 Pa (8.27E-005 mm Hg)
  Log Koa (Koawin est  ): 9.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000272 
       Octanol/air (Koa) model:  0.000548 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00973 
       Mackay model           :  0.0213 
       Octanol/air (Koa) model:  0.042 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.9030 E-12 cm3/molecule-sec
      Half-Life =     0.430 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.154 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3695
      Log Koc:  3.568 

 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 = 3.024 (BCF = 1057)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      291.6  hours   (12.15 days)
    Half-Life from Model Lake :       3315  hours   (138.1 days)

 Removal In Wastewater Treatment:
    Total removal:              72.02  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.33  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.324           10.3         1000       
   Water     12.9            900          1000       
   Soil      66.1            1.8e+003     1000       
   Sediment  20.7            8.1e+003     0          
     Persistence Time: 1.33e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement