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Search term: 9301727 (Found by CSID)
ChemSpider 2D Image | 3-(4-Methoxyphenyl)propanal | C10H12O2

3-(4-Methoxyphenyl)propanal

  • Molecular FormulaC10H12O2
  • Average mass164.201 Da
  • Monoisotopic mass164.083725 Da
  • ChemSpider ID9301727

More details:

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

20401-88-1 [RN]
3-(4-Methoxyphenyl)propanal [ACD/IUPAC Name]
3-(4-Methoxyphenyl)propanal [German] [ACD/IUPAC Name]
3-(4-Méthoxyphényl)propanal [French] [ACD/IUPAC Name]
3-(4-Methoxyphenyl)propionaldehyde
Benzenepropanal, 4-methoxy- [ACD/Index Name]
[20401-88-1] [RN]
134947-25-4 [RN]
141888-34-8 [RN]
'20401-88-1 [EINECS]
More...

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

MFCD00673205 [DBID]
CCRIS 4693 [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: 252.7±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.0±3.0 kJ/mol
    Flash Point: 104.5±13.9 °C
    Index of Refraction: 1.503
    Molar Refractivity: 47.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 15.72
    ACD/KOC (pH 5.5): 250.08
    ACD/LogD (pH 7.4): 1.88
    ACD/BCF (pH 7.4): 15.72
    ACD/KOC (pH 7.4): 250.08
    Polar Surface Area: 26 Å2
    Polarizability: 18.8±0.5 10-24cm3
    Surface Tension: 34.9±3.0 dyne/cm
    Molar Volume: 160.1±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0147  (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):  1025
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  891.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-007  atm-m3/mole
   Group Method:   1.44E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.099E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -4.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.865
      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)    :   0.8573
   Biowin6 (MITI Non-Linear Model):   0.9344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5796
 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  ): 6.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E-006 
       Octanol/air (Koa) model:  1.8E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.51E-005 
       Mackay model           :  0.0001 
       Octanol/air (Koa) model:  0.000144 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.2925 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.454 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    :  79.11
      Log Koc:  1.898 

 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 = 0.928 (BCF = 8.466)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      522.3  hours   (21.76 days)
    Half-Life from Model Lake :       5806  hours   (241.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.281           4.91         1000       
   Water     29              900          1000       
   Soil      70.6            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 826 hr

    Click to predict properties on the Chemicalize site


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