ChemSpider 2D Image | Ethoxydihydropyran | C7H12O2

Ethoxydihydropyran

  • Molecular FormulaC7H12O2
  • Average mass128.169 Da
  • Monoisotopic mass128.083725 Da
  • ChemSpider ID7393

More details:






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

Ethoxydihydropyran
103-75-3 [RN]
203-141-8 [EINECS]
2-Ethoxy-2,3-dihydro(4H)pyran
2-Ethoxy-2,3-dihydro-4H-pyran
2-Ethoxy-2,3-dihydro-γ-pyran
2-Ethoxy-3,4-dihydro-1,2-pyran
2-Ethoxy-3,4-dihydro-2H-pyran [German] [ACD/IUPAC Name]
2-ETHOXY-3,4-DIHYDRO-2H-PYRAN [ACD/IUPAC Name]
2-Éthoxy-3,4-dihydro-2H-pyrane [French] [ACD/IUPAC Name]
More...

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

AI3-24750 [DBID]
BRN 0109855 [DBID]
HSDB 2839 [DBID]
NSC 6271 [DBID]
NSC6271 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 144.8±0.0 °C at 760 mmHg
Vapour Pressure: 6.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.6±3.0 kJ/mol
Flash Point: 24.4±0.0 °C
Index of Refraction: 1.454
Molar Refractivity: 35.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 2.33
ACD/KOC (pH 5.5): 63.75
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 2.33
ACD/KOC (pH 7.4): 63.75
Polar Surface Area: 18 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 29.1±5.0 dyne/cm
Molar Volume: 132.2±5.0 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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  162.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  42 @ 16 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6337
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24152 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 :   4.10E-004  atm-m3/mole
   Group Method:   8.29E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.957E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -1.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0082
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8986  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6433  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4479
   Biowin6 (MITI Non-Linear Model):   0.3684
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0796
 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):  364 Pa (2.73 mm Hg)
  Log Koa (Koawin est  ): 3.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E-009 
       Octanol/air (Koa) model:  3.44E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.98E-007 
       Mackay model           :  6.59E-007 
       Octanol/air (Koa) model:  2.75E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.7888 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.414 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 4.79E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.828
      Log Koc:  0.451 

 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 = 0.354 (BCF = 2.259)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.00041 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.772  hours
    Half-Life from Model Lake :      125.2  hours   (5.215 days)

 Removal In Wastewater Treatment:
    Total removal:              17.24  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.60  percent
    Total to Air:               15.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.12            1.78         1000       
   Water     52.6            360          1000       
   Soil      46.1            720          1000       
   Sediment  0.118           3.24e+003    0          
     Persistence Time: 155 hr




                    

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