ChemSpider 2D Image | 4-Butoxy-3-ethoxybenzaldehyde | C13H18O3

4-Butoxy-3-ethoxybenzaldehyde

  • Molecular FormulaC13H18O3
  • Average mass222.280 Da
  • Monoisotopic mass222.125595 Da
  • ChemSpider ID1283427

More details:

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

4-Butoxy-3-ethoxybenzaldehyd [German] [ACD/IUPAC Name]
4-Butoxy-3-ethoxybenzaldehyde [ACD/IUPAC Name]
4-Butoxy-3-éthoxybenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 4-butoxy-3-ethoxy- [ACD/Index Name]
[93567-90-9] [RN]
4-Butoxy-3-ethoxy-benzaldehyde
93567-90-9 [RN]
VS-03915

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

MFCD01922177 [DBID]
A2572/0109632 [DBID]
BIM-0019195.P001 [DBID]
CBMicro_019076 [DBID]
CCRIS 4693 [DBID]
ZINC01792315 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 334.9±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.8±3.0 kJ/mol
    Flash Point: 147.5±8.8 °C
    Index of Refraction: 1.515
    Molar Refractivity: 64.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.74
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 71.36
    ACD/KOC (pH 5.5): 738.42
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 71.36
    ACD/KOC (pH 7.4): 738.42
    Polar Surface Area: 36 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 35.4±3.0 dyne/cm
    Molar Volume: 215.1±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000177  (Modified Grain method)
    Subcooled liquid VP: 0.000696 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):  48.95
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.913 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-007  atm-m3/mole
   Group Method:   6.74E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -5.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2986
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9124  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1470  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0758
   Biowin6 (MITI Non-Linear Model):   0.9738
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6555
 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):  0.0928 Pa (0.000696 mm Hg)
  Log Koa (Koawin est  ): 8.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.23E-005 
       Octanol/air (Koa) model:  8.59E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00117 
       Mackay model           :  0.00258 
       Octanol/air (Koa) model:  0.00683 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.8311 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.863 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  195.5
      Log Koc:  2.291 

 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 = 1.856 (BCF = 71.79)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      14.47  hours
    Half-Life from Model Lake :      282.9  hours   (11.79 days)

 Removal In Wastewater Treatment:
    Total removal:              12.52  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.22  percent
    Total to Air:                3.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.675           5.73         1000       
   Water     22.1            360          1000       
   Soil      76.5            720          1000       
   Sediment  0.685           3.24e+003    0          
     Persistence Time: 440 hr

    Click to predict properties on the Chemicalize site


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