ChemSpider 2D Image | 3-Methoxy-4-(2-phenylethoxy)benzaldehyde | C16H16O3

3-Methoxy-4-(2-phenylethoxy)benzaldehyde

  • Molecular FormulaC16H16O3
  • Average mass256.296 Da
  • Monoisotopic mass256.109955 Da
  • ChemSpider ID703711

More details:

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

149428-74-0 [RN]
3-Methoxy-4-(2-phenylethoxy)benzaldehyd [German] [ACD/IUPAC Name]
3-Methoxy-4-(2-phenylethoxy)benzaldehyde [ACD/IUPAC Name]
3-Méthoxy-4-(2-phényléthoxy)benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3-methoxy-4-(2-phenylethoxy)- [ACD/Index Name]
[149428-74-0] [RN]
3-Methoxy-4-phenethoxybenzaldehyde
VS-05302

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

MFCD03270635 [DBID]
AN-023/41116849 [DBID]
ZINC00312822 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 420.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 199.8±12.4 °C
    Index of Refraction: 1.582
    Molar Refractivity: 75.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 210.73
    ACD/KOC (pH 5.5): 1602.97
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 210.73
    ACD/KOC (pH 7.4): 1602.97
    Polar Surface Area: 36 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 42.4±3.0 dyne/cm
    Molar Volume: 226.3±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.61E-006  (Modified Grain method)
    Subcooled liquid VP: 4.26E-005 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):  20.12
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9249 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-009  atm-m3/mole
   Group Method:   5.23E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.727E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -6.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3567
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4860  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7652  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8114
   Biowin6 (MITI Non-Linear Model):   0.8583
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5941
 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):  0.00568 Pa (4.26E-005 mm Hg)
  Log Koa (Koawin est  ): 10.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000528 
       Octanol/air (Koa) model:  0.00423 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0187 
       Mackay model           :  0.0405 
       Octanol/air (Koa) model:  0.253 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.2644 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0296 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1254
      Log Koc:  3.098 

 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 = 2.037 (BCF = 108.8)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1794  hours   (74.74 days)
    Half-Life from Model Lake :  1.97E+004  hours   (821 days)

 Removal In Wastewater Treatment:
    Total removal:              14.24  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.02  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.236           6.07         1000       
   Water     17.6            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  1.44            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


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