ChemSpider 2D Image | 4-Ethyl-2-methoxybenzaldehyde | C10H12O2

4-Ethyl-2-methoxybenzaldehyde

  • Molecular FormulaC10H12O2
  • Average mass164.201 Da
  • Monoisotopic mass164.083725 Da
  • ChemSpider ID15705960

More details:

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

4-Ethyl-2-methoxybenzaldehyd [German] [ACD/IUPAC Name]
4-Ethyl-2-methoxybenzaldehyde [ACD/IUPAC Name]
4-Éthyl-2-méthoxybenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 4-ethyl-2-methoxy- [ACD/Index Name]
142224-35-9 [RN]
MFCD24677381

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

Density: 1.0±0.1 g/cm3
Boiling Point: 276.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 121.6±15.3 °C
Index of Refraction: 1.536
Molar Refractivity: 49.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.99
ACD/KOC (pH 5.5): 470.22
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.99
ACD/KOC (pH 7.4): 470.22
Polar Surface Area: 26 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 157.9±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0129  (Modified Grain method)
    Subcooled liquid VP: 0.018 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):  250.9
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  323.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-006  atm-m3/mole
   Group Method:   3.79E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.111E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -4.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1406
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7256  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8161  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8000
   Biowin6 (MITI Non-Linear Model):   0.8934
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5694
 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):  2.4 Pa (0.018 mm Hg)
  Log Koa (Koawin est  ): 7.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E-006 
       Octanol/air (Koa) model:  3.5E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.51E-005 
       Mackay model           :  0.0001 
       Octanol/air (Koa) model:  0.00028 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.4051 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.526 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.29
      Log Koc:  1.871 

 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 = 1.479 (BCF = 30.11)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       21.1  hours
    Half-Life from Model Lake :      337.7  hours   (14.07 days)

 Removal In Wastewater Treatment:
    Total removal:               6.38  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  percent
    Total to Air:                1.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.413           7.05         1000       
   Water     18.7            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.294           8.1e+003     0          
     Persistence Time: 919 hr

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