ChemSpider 2D Image | 3,4-Bis(octyloxy)benzaldehyde | C23H38O3

3,4-Bis(octyloxy)benzaldehyde

  • Molecular FormulaC23H38O3
  • Average mass362.546 Da
  • Monoisotopic mass362.282104 Da
  • ChemSpider ID2007034

More details:

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

131525-50-3 [RN]
3,4-Bis(octyloxy)benzaldehyd [German] [ACD/IUPAC Name]
3,4-Bis(octyloxy)benzaldehyde [ACD/IUPAC Name]
3,4-Bis(octyloxy)benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3,4-bis(octyloxy)- [ACD/Index Name]
3-(Aminomethyl)-2-(1-pyrrolidinyl)pyridine
3',4'-(DIOCTYLOXY)BENZALDEHYDE
3,4-(dioctyloxy)benzaldehyde, min.
3,4-Dioctoxybenzaldehyde
99%
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 473.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 232.2±9.6 °C
    Index of Refraction: 1.497
    Molar Refractivity: 111.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 17
    #Rule of 5 Violations: 1
    ACD/LogP: 9.05
    ACD/LogD (pH 5.5): 8.24
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 721875.56
    ACD/LogD (pH 7.4): 8.24
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 721875.56
    Polar Surface Area: 36 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 34.7±3.0 dyne/cm
    Molar Volume: 380.2±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) =  8.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-008  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  0.0004864
       log Kow used: 8.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00011763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-006  atm-m3/mole
   Group Method:   2.13E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.541E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.23  (KowWin est)
  Log Kaw used:  -3.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3403
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9007  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2137  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1527
   Biowin6 (MITI Non-Linear Model):   0.9794
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5976
 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):  0.000136 Pa (1.02E-006 mm Hg)
  Log Koa (Koawin est  ): 12.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0221 
       Octanol/air (Koa) model:  0.411 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.443 
       Mackay model           :  0.638 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.3069 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.060 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.541 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.907E+004
      Log Koc:  4.950 

 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 = 1.624 (BCF = 42.08)
       log Kow used: 8.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.00213 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.466  hours
    Half-Life from Model Lake :      186.6  hours   (7.774 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.137           4.12         1000       
   Water     3.7             360          1000       
   Soil      29.3            720          1000       
   Sediment  66.9            3.24e+003    0          
     Persistence Time: 1.27e+003 hr

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