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
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]
2,3-Dihydro-pyran-5-carbaldehyde
2,3-Dihydropyran-5-carboxaldehyde
25090-33-9 [RN]
2H-Pyran-5-carboxaldehyde,3,4-dihydro-
3,4-Dihydro-(2H)-pyrane-5-carbaldehyde
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

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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