ChemSpider 2D Image | 5-(4-Methoxyphenyl)-2-furaldehyde | C12H10O3

5-(4-Methoxyphenyl)-2-furaldehyde

  • Molecular FormulaC12H10O3
  • Average mass202.206 Da
  • Monoisotopic mass202.062988 Da
  • ChemSpider ID2040404

More details:

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

2-Furancarboxaldehyde, 5-(4-methoxyphenyl)- [ACD/Index Name]
34070-33-2 [RN]
5-(4-Methoxyphenyl)-2-furaldehyd [German] [ACD/IUPAC Name]
5-(4-Methoxyphenyl)-2-furaldehyde [ACD/IUPAC Name]
5-(4-Méthoxyphényl)-2-furaldéhyde [French] [ACD/IUPAC Name]
5-(4-methoxyphenyl)furan-2-carbaldehyde
5-(4-Methoxy-phenyl)-furan-2-carbaldehyde
[34070-33-2] [RN]
4-(1-methylcyclopropyl)butanoic acid [ACD/IUPAC Name]
5-(4-Methoxyphenyl)-2-furancarboxaldehyde
More...

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

MFCD03788953 [DBID]
BAS 02786279 [DBID]
ZINC02510908 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 359.3±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.5±3.0 kJ/mol
    Flash Point: 171.1±26.5 °C
    Index of Refraction: 1.567
    Molar Refractivity: 56.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 2.52
    ACD/BCF (pH 5.5): 48.37
    ACD/KOC (pH 5.5): 559.01
    ACD/LogD (pH 7.4): 2.52
    ACD/BCF (pH 7.4): 48.37
    ACD/KOC (pH 7.4): 559.01
    Polar Surface Area: 39 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 40.3±3.0 dyne/cm
    Molar Volume: 173.2±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000427 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):  220.5
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  189.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.132E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -5.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0678
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7165  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8298  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7669
   Biowin6 (MITI Non-Linear Model):   0.8168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4845
 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):  0.0569 Pa (0.000427 mm Hg)
  Log Koa (Koawin est  ): 8.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27E-005 
       Octanol/air (Koa) model:  4.72E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0019 
       Mackay model           :  0.0042 
       Octanol/air (Koa) model:  0.00376 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.2394 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.282 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00305 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  476.3
      Log Koc:  2.678 

 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 = 1.361 (BCF = 22.98)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.367E+004  hours   (569.7 days)
    Half-Life from Model Lake : 1.493E+005  hours   (6220 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.148           4.56         1000       
   Water     19.4            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.224           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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