3,3-Dimethyldihydro-2,5-furandione C6H8O3 structure

C6H8O3 structure
Molecular Formula C6H8O3
Average mass 128.126 Da
Density 1.2±0.1 g/cm3
Boiling Point 220.2±9.0 °C at 760 mmHg
Flash Point 108.3±0.0 °C
Molar Refractivity 29.6±0.3 cm3
Polarizability 11.7±0.5 10-24cm3
Surface Tension 33.6±3.0 dyne/cm
Molar Volume 111.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy
      [NC-29578]
      Colorless liquid Novochemy
      [NC-29578]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-29578]
      36/37/38 Novochemy
      [NC-29578]
      GHS02; GHS07; GHS09 Novochemy
      [NC-29578]
      H304; H403 Novochemy
      [NC-29578]
      IRRITANT, MOISTURE SENSITIVE Matrix Scientific 004095
      P332+P313; P305+P351+P338 Novochemy
      [NC-29578]
      R22 Novochemy
      [NC-29578]
      TBC SynQuest 2H26-1-08
      Warning Novochemy
      [NC-29578]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 220.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.7±3.0 kJ/mol
Flash Point: 108.3±0.0 °C
Index of Refraction: 1.446
Molar Refractivity: 29.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.27
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.58
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.58
Polar Surface Area: 43 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 111.2±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) = 1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 178.83 (Adapted Stein & Brown method)
 Melting Pt (deg C): -24.30 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.02 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3428
 log Kow used: 1.68 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 90705 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.77E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.016E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.68 (KowWin est)
 Log Kaw used: -2.946 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.626
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5026
 Biowin2 (Non-Linear Model) : 0.3696
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7039 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5094 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4191
 Biowin6 (MITI Non-Linear Model): 0.3778
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2227
 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): 124 Pa (0.929 mm Hg)
 Log Koa (Koawin est ): 4.626
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.42E-008 
 Octanol/air (Koa) model: 1.04E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.75E-007 
 Mackay model : 1.94E-006 
 Octanol/air (Koa) model: 8.3E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.5625 E-12 cm3/molecule-sec
 Half-Life = 19.016 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.41E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.301
 Log Koc: 0.362 

 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 = 0.595 (BCF = 3.932)
 log Kow used: 1.68 (estimated)

 Volatilization from Water:
 Henry LC: 2.77E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 25.08 hours (1.045 days)
 Half-Life from Model Lake : 368.5 hours (15.35 days)

 Removal In Wastewater Treatment:
 Total removal: 3.51 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.92 percent
 Total to Air: 1.50 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.09 456 1000 
 Water 36.4 900 1000 
 Soil 57.4 1.8e+003 1000 
 Sediment 0.103 8.1e+003 0 
 Persistence Time: 639 hr




 

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