4,7-Dihydro-1,3-dioxepine C5H8O2 structure

C5H8O2 structure
Molecular Formula C5H8O2
Average mass 100.116 Da
Density 1.0±0.1 g/cm3
Boiling Point 129.3±35.0 °C at 760 mmHg
Flash Point 26.1±0.0 °C
Molar Refractivity 25.9±0.3 cm3
Polarizability 10.3±0.5 10-24cm3
Surface Tension 34.2±3.0 dyne/cm
Molar Volume 99.6±3.0 cm3
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-23994]
    • Safety:

      20/21/22 Novochemy
      [NC-23994]
      20/21/36/37/39 Novochemy
      [NC-23994]
      GHS07; GHS09 Novochemy
      [NC-23994]
      H332; H403 Novochemy
      [NC-23994]
      P305+P351+P338; P376; P270 Novochemy
      [NC-23994]
      R52/53 Novochemy
      [NC-23994]
      Warning Novochemy
      [NC-23994]
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 129.3±35.0 °C at 760 mmHg
Vapour Pressure: 12.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.2±3.0 kJ/mol
Flash Point: 26.1±0.0 °C
Index of Refraction: 1.433
Molar Refractivity: 25.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.40
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.14
ACD/LogD (pH 7.4): 0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.14
Polar Surface Area: 18 Å2
Polarizability: 10.3±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 99.6±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) = 0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 131.35 (Adapted Stein & Brown method)
 Melting Pt (deg C): -51.01 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 11.6 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.73e+004
 log Kow used: 0.46 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.146e+005 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 : 3.46E-005 atm-m3/mole
 Group Method: 5.87E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.231E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.46 (KowWin est)
 Log Kaw used: -2.849 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.309
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0052
 Biowin2 (Non-Linear Model) : 0.0051
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9606 (weeks )
 Biowin4 (Primary Survey Model) : 3.6838 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4888
 Biowin6 (MITI Non-Linear Model): 0.5468
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1855
 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): 1.44E+003 Pa (10.8 mm Hg)
 Log Koa (Koawin est ): 3.309
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.08E-009 
 Octanol/air (Koa) model: 5E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.52E-008 
 Mackay model : 1.67E-007 
 Octanol/air (Koa) model: 4E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 71.2132 E-12 cm3/molecule-sec
 Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.802 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): 1.21E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.46 (estimated)

 Volatilization from Water:
 Henry LC: 3.46E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 17.95 hours
 Half-Life from Model Lake : 279.7 hours (11.66 days)

 Removal In Wastewater Treatment:
 Total removal: 3.68 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.74 percent
 Total to Air: 1.85 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.23 0.995 1000 
 Water 48.5 360 1000 
 Soil 51.2 720 1000 
 Sediment 0.0911 3.24e+003 0 
 Persistence Time: 283 hr




 

Click to predict properties on the Chemicalize site