ChemSpider 2D Image | 4-Tetrahydropyranoxy-2-methoxybenzaldehyde | C13H16O4

4-Tetrahydropyranoxy-2-methoxybenzaldehyde

  • Molecular FormulaC13H16O4
  • Average mass236.264 Da
  • Monoisotopic mass236.104858 Da
  • ChemSpider ID3264266

More details:

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

163041-68-7 [RN]
2-Methoxy-4-((tetrahydro-2H-pyran-2-yl)oxy)benzaldehyde
2-Methoxy-4-(tetrahydro-2H-pyran-2-yloxy)benzaldehyd [German] [ACD/IUPAC Name]
2-Methoxy-4-(tetrahydro-2H-pyran-2-yloxy)benzaldehyde [ACD/IUPAC Name]
2-Méthoxy-4-(tétrahydro-2H-pyran-2-yloxy)benzaldéhyde [French] [ACD/IUPAC Name]
4-Tetrahydropyranoxy-2-methoxybenzaldehyde
Benzaldehyde, 2-methoxy-4-[(tetrahydro-2H-pyran-2-yl)oxy]- [ACD/Index Name]
MFCD03426334 [MDL number]
[163041-68-7] [RN]
2-methoxy-3-(2-oxanyloxy)benzaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 403.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.5±3.0 kJ/mol
    Flash Point: 181.0±28.8 °C
    Index of Refraction: 1.548
    Molar Refractivity: 64.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.65
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 18.56
    ACD/KOC (pH 5.5): 281.63
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 18.56
    ACD/KOC (pH 7.4): 281.63
    Polar Surface Area: 45 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 202.7±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000215 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):  94.38
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  251.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.14E-011  atm-m3/mole
   Group Method:   4.45E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.258E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -8.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8362
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5745  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8480  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9290
   Biowin6 (MITI Non-Linear Model):   0.8987
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2510
 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):  0.0287 Pa (0.000215 mm Hg)
  Log Koa (Koawin est  ): 11.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000105 
       Octanol/air (Koa) model:  0.0668 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00377 
       Mackay model           :  0.0083 
       Octanol/air (Koa) model:  0.842 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.3939 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00603 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.05
      Log Koc:  1.302 

 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 = 1.531 (BCF = 33.97)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  7.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.26E+007  hours   (5.252E+005 days)
    Half-Life from Model Lake : 1.375E+008  hours   (5.729E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       0.000552        2.17         1000       
   Water     13.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.243           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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