ChemSpider 2D Image | 4-(3,5-Dimethyl-isoxazol-4-ylmethoxy)-benzaldehyde | C13H13NO3

4-(3,5-Dimethyl-isoxazol-4-ylmethoxy)-benzaldehyde

  • Molecular FormulaC13H13NO3
  • Average mass231.247 Da
  • Monoisotopic mass231.089539 Da
  • ChemSpider ID3924908

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

4-(3,5-Dimethyl-isoxazol-4-ylmethoxy)-benzaldehyde
4-[(3,5-Dimethyl-1,2-oxazol-4-yl)methoxy]benzaldehyd [German] [ACD/IUPAC Name]
4-[(3,5-Dimethyl-1,2-oxazol-4-yl)methoxy]benzaldehyde [ACD/IUPAC Name]
4-[(3,5-Diméthyl-1,2-oxazol-4-yl)méthoxy]benzaldéhyde [French] [ACD/IUPAC Name]
4-[(3,5-dimethylisoxazol-4-yl)methoxy]benzaldehyde
610260-63-4 [RN]
Benzaldehyde, 4-[(3,5-dimethyl-4-isoxazolyl)methoxy]- [ACD/Index Name]
[610260-63-4] [RN]
4-((3,5-dimethylisoxazol-4-yl)methoxy)benzaldehyde
4-(3,5-Dimethylisoxazol-4-ylmethoxy)-benzaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD06253775 [DBID]
ZINC04205185 [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: 414.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.7±3.0 kJ/mol
    Flash Point: 204.2±27.3 °C
    Index of Refraction: 1.575
    Molar Refractivity: 64.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 51.65
    ACD/KOC (pH 5.5): 585.88
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 51.65
    ACD/KOC (pH 7.4): 585.88
    Polar Surface Area: 52 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 194.4±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000186 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):  118.2
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  136.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.457E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -7.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1633
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5026  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6508  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6909
   Biowin6 (MITI Non-Linear Model):   0.7081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0041
 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):  0.0248 Pa (0.000186 mm Hg)
  Log Koa (Koawin est  ): 10.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000121 
       Octanol/air (Koa) model:  0.00483 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00435 
       Mackay model           :  0.00958 
       Octanol/air (Koa) model:  0.279 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.0288 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.289 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00697 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1386
      Log Koc:  3.142 

 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 = 1.468 (BCF = 29.35)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.083E+006  hours   (4.513E+004 days)
    Half-Life from Model Lake : 1.182E+007  hours   (4.923E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.00632         6.58         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.213           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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