ChemSpider 2D Image | 4H-Pyran | C5H6O

4H-Pyran

  • Molecular FormulaC5H6O
  • Average mass82.101 Da
  • Monoisotopic mass82.041862 Da
  • ChemSpider ID119912

More details:






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

4H-Pyran [ACD/Index Name] [ACD/IUPAC Name]
4H-Pyran [German] [ACD/Index Name] [ACD/IUPAC Name]
4H-Pyrane [French] [ACD/IUPAC Name]
Pyran [Wiki]
289-65-6 [RN]
4H-pyran
Z-PYR-OH

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

CHEBI:35593 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 134.3±29.0 °C at 760 mmHg
Vapour Pressure: 10.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.6±3.0 kJ/mol
Flash Point: 25.0±20.0 °C
Index of Refraction: 1.480
Molar Refractivity: 23.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.06
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.88
ACD/KOC (pH 5.5): 54.77
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.88
ACD/KOC (pH 7.4): 54.77
Polar Surface Area: 9 Å2
Polarizability: 9.5±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 84.1±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  102.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -70.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  38.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3063
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44558 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-002  atm-m3/mole
   Group Method:   1.28E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.368E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  0.104  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3611
   Biowin2 (Non-Linear Model)     :   0.1699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0091  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5138
   Biowin6 (MITI Non-Linear Model):   0.5984
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1647
 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):  4.92E+003 Pa (36.9 mm Hg)
  Log Koa (Koawin est  ): 1.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.1E-010 
       Octanol/air (Koa) model:  1.53E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.2E-008 
       Mackay model           :  4.88E-008 
       Octanol/air (Koa) model:  1.23E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.7340 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.129 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 3.54E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.003
      Log Koc:  0.954 

 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 = 0.766 (BCF = 5.841)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  0.00128 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.339  hours
    Half-Life from Model Lake :      90.58  hours   (3.774 days)

 Removal In Wastewater Treatment:
    Total removal:              35.81  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.50  percent
    Total to Air:               34.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.57            1.9          1000       
   Water     54.4            360          1000       
   Soil      43.8            720          1000       
   Sediment  0.173           3.24e+003    0          
     Persistence Time: 127 hr




                    

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