ChemSpider 2D Image | 4-[2-(4-Cyclohexylphenoxy)ethoxy]benzaldehyde | C21H24O3

4-[2-(4-Cyclohexylphenoxy)ethoxy]benzaldehyde

  • Molecular FormulaC21H24O3
  • Average mass324.414 Da
  • Monoisotopic mass324.172546 Da
  • ChemSpider ID3842770

More details:

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

4-[2-(4-Cyclohexylphenoxy)ethoxy]benzaldehyd [German] [ACD/IUPAC Name]
4-[2-(4-Cyclohexylphenoxy)ethoxy]benzaldehyde [ACD/IUPAC Name]
4-[2-(4-Cyclohexylphénoxy)éthoxy]benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 4-[2-(4-cyclohexylphenoxy)ethoxy]- [ACD/Index Name]
299441-39-7 [RN]
4-[2-(4-cyclohexylphenoxy)ethoxy]benzenecarbaldehyde
MFCD05669927 [MDL number]
MS-2447

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

ZINC04108338 [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: 501.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 249.5±13.8 °C
Index of Refraction: 1.576
Molar Refractivity: 96.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.90
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6303.68
ACD/KOC (pH 5.5): 18253.29
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6303.68
ACD/KOC (pH 7.4): 18253.29
Polar Surface Area: 36 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 291.2±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-008  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  0.03393
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050938 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-009  atm-m3/mole
   Group Method:   3.15E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.278E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -6.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1962
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3135  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6620  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8023
   Biowin6 (MITI Non-Linear Model):   0.8599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0782
 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):  0.000165 Pa (1.24E-006 mm Hg)
  Log Koa (Koawin est  ): 12.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0181 
       Octanol/air (Koa) model:  1.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.396 
       Mackay model           :  0.592 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.8526 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.494 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.734E+004
      Log Koc:  4.437 

 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 = 4.182 (BCF = 1.521e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3350  hours   (139.6 days)
    Half-Life from Model Lake : 3.669E+004  hours   (1529 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       0.052           3.48         1000       
   Water     2.93            900          1000       
   Soil      33              1.8e+003     1000       
   Sediment  64              8.1e+003     0          
     Persistence Time: 2.81e+003 hr

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