ChemSpider 2D Image | 3,4-Bis(decyloxy)benzaldehyde | C27H46O3

3,4-Bis(decyloxy)benzaldehyde

  • Molecular FormulaC27H46O3
  • Average mass418.652 Da
  • Monoisotopic mass418.344696 Da
  • ChemSpider ID2007043

More details:

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

3,4-Bis(decyloxy)benzaldehyd [German] [ACD/IUPAC Name]
3,4-Bis(decyloxy)benzaldehyde [ACD/IUPAC Name]
3,4-Bis(décyloxy)benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3,4-bis(decyloxy)- [ACD/Index Name]
118468-34-1 [RN]
3,4-(didecyloxy)benzaldehyde
3',4'-(Didecyloxy)benzaldehyde
3,4-didecoxybenzaldehyde
MFCD00143005 [MDL number]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 522.4±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 262.3±11.0 °C
    Index of Refraction: 1.493
    Molar Refractivity: 129.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 21
    #Rule of 5 Violations: 1
    ACD/LogP: 11.18
    ACD/LogD (pH 5.5): 10.95
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 10000000.00
    ACD/LogD (pH 7.4): 10.95
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 10000000.00
    Polar Surface Area: 36 Å2
    Polarizability: 51.4±0.5 10-24cm3
    Surface Tension: 34.5±3.0 dyne/cm
    Molar Volume: 446.2±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) =  10.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-009  (Modified Grain method)
    Subcooled liquid VP: 7.08E-008 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):  4.607e-006
       log Kow used: 10.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6587e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.71E-006  atm-m3/mole
   Group Method:   8.48E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.722E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.19  (KowWin est)
  Log Kaw used:  -3.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3135
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7767  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1327  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1834
   Biowin6 (MITI Non-Linear Model):   0.9813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7016
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.44E-006 Pa (7.08E-008 mm Hg)
  Log Koa (Koawin est  ): 13.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.318 
       Octanol/air (Koa) model:  12.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.9591 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.889 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.031E+006
      Log Koc:  6.013 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.00848 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.229  hours
    Half-Life from Model Lake :      195.9  hours   (8.162 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.117           3.78         1000       
   Water     3.64            360          1000       
   Soil      29.9            720          1000       
   Sediment  66.3            3.24e+003    0          
     Persistence Time: 1.29e+003 hr

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