ChemSpider 2D Image | 1-(Tetrahydro-2H-pyran-4-yl)ethanone | C7H12O2

1-(Tetrahydro-2H-pyran-4-yl)ethanone

  • Molecular FormulaC7H12O2
  • Average mass128.169 Da
  • Monoisotopic mass128.083725 Da
  • ChemSpider ID8053042

More details:






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

1-(Tetrahydro-2H-pyran-4-yl)ethanon [German] [ACD/IUPAC Name]
1-(Tetrahydro-2H-pyran-4-yl)ethanone [ACD/IUPAC Name]
1-(Tétrahydro-2H-pyran-4-yl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(tetrahydro-2H-pyran-4-yl)- [ACD/Index Name]
MFCD08704647 [MDL number]
(Tetrahydro-pyran-4-yl)-acetaldehyde
[137052-08-5]
1-(4-oxanyl)ethanone
1-(oxan-4-yl)ethan-1-one
1-(oxan-4-yl)ethanone
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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

Density: 1.0±0.1 g/cm3
Boiling Point: 197.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.3±3.0 kJ/mol
Flash Point: 75.1±18.9 °C
Index of Refraction: 1.439
Molar Refractivity: 33.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.11
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.56
ACD/KOC (pH 5.5): 47.79
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.56
ACD/KOC (pH 7.4): 47.79
Polar Surface Area: 26 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 128.7±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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  178.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.317e+004
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2745e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.53E-008  atm-m3/mole
   Group Method:   3.01E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.441E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -5.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3460
   Biowin2 (Non-Linear Model)     :   0.0633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8848  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5418
   Biowin6 (MITI Non-Linear Model):   0.5958
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3332
 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):  171 Pa (1.28 mm Hg)
  Log Koa (Koawin est  ): 5.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-008 
       Octanol/air (Koa) model:  1.56E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.35E-007 
       Mackay model           :  1.41E-006 
       Octanol/air (Koa) model:  1.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8171 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.069 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.02E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.514
      Log Koc:  0.400 

 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: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8804  hours   (366.8 days)
    Half-Life from Model Lake : 9.614E+004  hours   (4006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.567           6.14         1000       
   Water     44.2            360          1000       
   Soil      55.2            720          1000       
   Sediment  0.0823          3.24e+003    0          
     Persistence Time: 397 hr




                    

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