ChemSpider 2D Image | 3,4-DIHYDRO-2H-PYRAN-5-CARBALDEHYDE | C6H8O2

3,4-DIHYDRO-2H-PYRAN-5-CARBALDEHYDE

  • Molecular FormulaC6H8O2
  • Average mass112.127 Da
  • Monoisotopic mass112.052429 Da
  • ChemSpider ID2017828

More details:






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

5,6-Dihydro-4H-pyran-5-carbaldehyde
25090-33-9 [RN]
2H-Pyran-5-carboxaldehyde, 3,4-dihydro- [ACD/Index Name]
3,4-Dihydro-2H-pyran-5-carbaldehyd [German] [ACD/IUPAC Name]
3,4-DIHYDRO-2H-PYRAN-5-CARBALDEHYDE [ACD/IUPAC Name]
3,4-Dihydro-2H-pyrane-5-carbaldéhyde [French] [ACD/IUPAC Name]
[25090-33-9] [RN]
2,3-Dihydro-pyran-5-carbaldehyde
2,3-Dihydropyran-5-carboxaldehyde
2H-Pyran-5-carboxaldehyde,3,4-dihydro-
More...

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

MFCD00085019 [DBID]
ZINC03884197 [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: 182.2±29.0 °C at 760 mmHg
    Vapour Pressure: 0.8±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 41.8±3.0 kJ/mol
    Flash Point: 71.2±17.8 °C
    Index of Refraction: 1.561
    Molar Refractivity: 30.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.32
    ACD/LogD (pH 5.5): 0.36
    ACD/BCF (pH 5.5): 1.10
    ACD/KOC (pH 5.5): 37.28
    ACD/LogD (pH 7.4): 0.36
    ACD/BCF (pH 7.4): 1.10
    ACD/KOC (pH 7.4): 37.28
    Polar Surface Area: 26 Å2
    Polarizability: 12.2±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 95.4±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) =  0.27
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  177.01  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -16.31  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.12  (Mean VP of Antoine & Grain methods)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  6.284e+004
           log Kow used: 0.27 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  9.0805e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aldehydes
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.05E-006  atm-m3/mole
       Group Method:   5.87E-007  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.630E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.27  (KowWin est)
      Log Kaw used:  -3.904  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  4.174
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6314
       Biowin2 (Non-Linear Model)     :   0.9943
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9650  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8729  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8568
       Biowin6 (MITI Non-Linear Model):   0.9348
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2678
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  135 Pa (1.01 mm Hg)
      Log Koa (Koawin est  ): 4.174
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.23E-008 
           Octanol/air (Koa) model:  3.66E-009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  8.05E-007 
           Mackay model           :  1.78E-006 
           Octanol/air (Koa) model:  2.93E-007 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  67.4653 E-12 cm3/molecule-sec
          Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.902 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.910000 E-17 cm3/molecule-sec
          Half-Life =     1.259 Days (at 7E11 mol/cm3)
          Half-Life =     30.224 Hrs
       Fraction sorbed to airborne particulates (phi): 1.29E-006 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.778
          Log Koc:  0.250 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.27 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.87E-007 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:       1057  hours   (44.05 days)
        Half-Life from Model Lake : 1.162E+004  hours   (484.3 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.89  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  percent
        Total to Air:                0.03  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.478           3.38         1000       
       Water     47.3            360          1000       
       Soil      52.2            720          1000       
       Sediment  0.088           3.24e+003    0          
         Persistence Time: 343 hr
    
    
    
    
                        

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