ChemSpider 2D Image | 2-Propyl-4,7-dihydro-1,3-dioxepine | C8H14O2


  • Molecular FormulaC8H14O2
  • Average mass142.196 Da
  • Monoisotopic mass142.099380 Da
  • ChemSpider ID229033

More details:

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

1,3-Dioxepin, 4,7-dihydro-2-propyl- [ACD/Index Name]
2-Propyl-4,7-dihydro-1,3-dioxepin [German] [ACD/IUPAC Name]
2-Propyl-4,7-dihydro-1,3-dioxepine [ACD/IUPAC Name]
2-Propyl-4,7-dihydro-1,3-dioxépine [French] [ACD/IUPAC Name]
4469-34-5 [RN]
4567-98-0 [RN]

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

NSC92757 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 187.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.6±3.0 kJ/mol
Flash Point: 61.5±21.5 °C
Index of Refraction: 1.432
Molar Refractivity: 39.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.51
ACD/KOC (pH 5.5): 102.38
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.51
ACD/KOC (pH 7.4): 102.38
Polar Surface Area: 18 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 153.7±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  189.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.835  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2116
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7780.9 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 :   8.09E-005  atm-m3/mole
   Group Method:   3.15E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.383E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -2.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0149
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8676  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6231  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4556
   Biowin6 (MITI Non-Linear Model):   0.3741
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0536
 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):  102 Pa (0.764 mm Hg)
  Log Koa (Koawin est  ): 4.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E-008 
       Octanol/air (Koa) model:  5.38E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.06E-006 
       Mackay model           :  2.36E-006 
       Octanol/air (Koa) model:  4.31E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.2574 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.619 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 1.71E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.732 (BCF = 5.395)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.09E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.847  hours
    Half-Life from Model Lake :      207.4  hours   (8.642 days)

 Removal In Wastewater Treatment:
    Total removal:               6.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                4.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.206           0.965        1000       
   Water     33.9            360          1000       
   Soil      65.7            720          1000       
   Sediment  0.104           3.24e+003    0          
     Persistence Time: 320 hr


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