ChemSpider 2D Image | 4-Ethoxy-3-methoxybenzaldehyde | C10H12O3

4-Ethoxy-3-methoxybenzaldehyde

  • Molecular FormulaC10H12O3
  • Average mass180.201 Da
  • Monoisotopic mass180.078644 Da
  • ChemSpider ID60464

More details:






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

120-25-2 [RN]
4-Ethoxy-3-methoxybenzaldehyd [German] [ACD/IUPAC Name]
4-Ethoxy-3-methoxybenzaldehyde [ACD/IUPAC Name]
4-Éthoxy-3-méthoxybenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 4-ethoxy-3-methoxy- [ACD/Index Name]
204-382-1 [EINECS]
4-Ethoxy-3-anisaldehyde
4-Ethoxy-3-methoxy benzaldehyde
4-Ethoxy-3-methoxy-Benzaldehyde
4-Ethoxy-m-anisaldehyde

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

516406_ALDRICH [DBID]
AI3-21263 [DBID]
MFCD00016614 [DBID]
NSC 16945 [DBID]
NSC16945 [DBID]
NSC62097 [DBID]
ZINC01410681 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 289.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.9±3.0 kJ/mol
Flash Point: 119.6±8.2 °C
Index of Refraction: 1.528
Molar Refractivity: 51.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.77
ACD/KOC (pH 5.5): 190.71
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.77
ACD/KOC (pH 7.4): 190.71
Polar Surface Area: 36 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 165.6±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) =  1.85
    Log Kow (Exper. database match) =  1.63
       Exper. Ref:  Jin,LJ et al. (1998)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00313  (Modified Grain method)
    MP  (exp database):  64.5 deg C
    Subcooled liquid VP: 0.00732 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):  2228
       log Kow used: 1.63 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1160 mg/L (25 deg C)
        Exper. Ref:  JIN,LJ ET AL. (1998)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  559.94 mg/L
    Wat Sol (Exper. database match) =  1160.00
       Exper. Ref:  JIN,LJ ET AL. (1998)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.24E-008  atm-m3/mole
   Group Method:   2.50E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.331E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (exp database)
  Log Kaw used:  -5.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2102
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7070  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9386  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0528
   Biowin6 (MITI Non-Linear Model):   0.9718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8952
 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):  0.976 Pa (0.00732 mm Hg)
  Log Koa (Koawin est  ): 7.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E-006 
       Octanol/air (Koa) model:  4.1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000111 
       Mackay model           :  0.000246 
       Octanol/air (Koa) model:  0.000328 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3160 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.853 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.17
      Log Koc:  1.494 

 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 = 0.555 (BCF = 3.59)
       log Kow used: 1.63 (expkow database)

 Volatilization from Water:
    Henry LC:  2.5E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      32.81  hours   (1.367 days)
    Half-Life from Model Lake :      470.5  hours   (19.6 days)

 Removal In Wastewater Treatment:
    Total removal:               3.35  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                1.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.779           7.7          1000       
   Water     38.9            900          1000       
   Soil      60.2            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 588 hr




                    

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