ChemSpider 2D Image | MFCD00003206 | C5H8O

MFCD00003206

  • Molecular FormulaC5H8O
  • Average mass84.116 Da
  • Monoisotopic mass84.057518 Da
  • ChemSpider ID14416

More details:






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

1487-15-6 [RN]
2,3-dihydro-5-methylfuran
216-067-6 [EINECS]
4,5-DIHYDRO-2-METHYLFURAN
5-Methyl-2,3-dihydrofuran [ACD/IUPAC Name]
5-Methyl-2,3-dihydrofuran [German] [ACD/IUPAC Name]
5-Méthyl-2,3-dihydrofurane [French] [ACD/IUPAC Name]
Furan, 2,3-dihydro-5-methyl- [ACD/Index Name]
MFCD00003206
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D105805_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      660 (estimated with error: 68) NIST Spectra mainlib_61979, replib_523
      662 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 1487156; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      677 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 1487156; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      640 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1487156; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., New Application of the Retention Index Concept in Gas and High Performance Liquid Chromatography, Fresenius' J. Anal. Chem., 365, 1999, 305-309, In original 305-309., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1487156; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Influence of the Variations of Dynamics Molecular Parameterts on the Additivity of Chromatigraphic Retention Indices of Products of Organic Reactions Relative to Initial Reagents, Dokl. Akad. Nauk (Rus.), 353(5), 1997, 625-627, In original 625-627.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 98.4±10.0 °C at 760 mmHg
Vapour Pressure: 46.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.4±3.0 kJ/mol
Flash Point: -12.2±0.0 °C
Index of Refraction: 1.448
Molar Refractivity: 24.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.90
ACD/KOC (pH 5.5): 74.64
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.90
ACD/KOC (pH 7.4): 74.64
Polar Surface Area: 9 Å2
Polarizability: 9.7±0.5 10-24cm3
Surface Tension: 25.6±3.0 dyne/cm
Molar Volume: 91.0±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  95.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -65.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  52.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.059e+004
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54521 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 :   6.21E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.498E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -0.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3601
   Biowin2 (Non-Linear Model)     :   0.1659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0046  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7166  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5094
   Biowin6 (MITI Non-Linear Model):   0.6251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1857
 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):  6.71E+003 Pa (50.3 mm Hg)
  Log Koa (Koawin est  ): 1.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.47E-010 
       Octanol/air (Koa) model:  1.8E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.62E-008 
       Mackay model           :  3.58E-008 
       Octanol/air (Koa) model:  1.44E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.6832 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.072 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.968746 E-17 cm3/molecule-sec
      Half-Life =     0.031 Days (at 7E11 mol/cm3)
      Half-Life =     44.639 Min
   Fraction sorbed to airborne particulates (phi): 2.6E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.906
      Log Koc:  0.898 

 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 = 0.277 (BCF = 1.893)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.00621 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.022  hours
    Half-Life from Model Lake :      88.06  hours   (3.669 days)

 Removal In Wastewater Treatment:
    Total removal:              71.16  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.74  percent
    Total to Air:               70.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.904           0.552        1000       
   Water     89.3            360          1000       
   Soil      9.63            720          1000       
   Sediment  0.192           3.24e+003    0          
     Persistence Time: 70.7 hr




                    

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