ChemSpider 2D Image | 3-Allyl-4-isopropoxy-5-methoxybenzaldehyde | C14H18O3

3-Allyl-4-isopropoxy-5-methoxybenzaldehyde

  • Molecular FormulaC14H18O3
  • Average mass234.291 Da
  • Monoisotopic mass234.125595 Da
  • ChemSpider ID4994671

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

3-Allyl-4-isopropoxy-5-methoxybenzaldehyd [German] [ACD/IUPAC Name]
3-Allyl-4-isopropoxy-5-methoxybenzaldehyde [ACD/IUPAC Name]
3-Allyl-4-isopropoxy-5-methoxy-benzaldehyde
3-Allyl-4-isopropoxy-5-méthoxybenzaldéhyde [French] [ACD/IUPAC Name]
3-METHOXY-5-(PROP-2-EN-1-YL)-4-(PROPAN-2-YLOXY)BENZALDEHYDE
4-ISOPROPOXY-3-METHOXY-5-(PROP-2-EN-1-YL)BENZALDEHYDE
883543-95-1 [RN]
Benzaldehyde, 3-methoxy-4-(1-methylethoxy)-5-(2-propen-1-yl)- [ACD/Index Name]
[883543-95-1] [RN]
3-methoxy-4-(methylethoxy)-5-prop-2-enylbenzaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 13149286 [DBID]
MFCD07397472 [DBID]
ZINC04942727 [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: 339.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.3±3.0 kJ/mol
    Flash Point: 150.1±14.3 °C
    Index of Refraction: 1.525
    Molar Refractivity: 69.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 142.38
    ACD/KOC (pH 5.5): 1210.76
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 142.38
    ACD/KOC (pH 7.4): 1210.76
    Polar Surface Area: 36 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 34.0±3.0 dyne/cm
    Molar Volume: 226.9±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000126  (Modified Grain method)
    Subcooled liquid VP: 0.000553 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):  21.73
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2211 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.788E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -5.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2391
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5126  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7921  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7468
   Biowin6 (MITI Non-Linear Model):   0.7876
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3769
 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):  0.0737 Pa (0.000553 mm Hg)
  Log Koa (Koawin est  ): 8.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.07E-005 
       Octanol/air (Koa) model:  0.000229 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00147 
       Mackay model           :  0.00324 
       Octanol/air (Koa) model:  0.018 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.5546 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.593 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00236 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  283.9
      Log Koc:  2.453 

 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 = 2.116 (BCF = 130.6)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7470  hours   (311.2 days)
    Half-Life from Model Lake : 8.162E+004  hours   (3401 days)

 Removal In Wastewater Treatment:
    Total removal:              17.22  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.106           2.8          1000       
   Water     17              900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  1.8             8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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