ChemSpider 2D Image | 3056 | C5H10O2

3056

  • Molecular FormulaC5H10O2
  • Average mass102.132 Da
  • Monoisotopic mass102.068077 Da
  • ChemSpider ID7082

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(Tetrahydrofuran-2-yl)methanol
202-625-6 [EINECS]
2-Furanmethanol, tetrahydro- [ACD/Index Name]
3056
97-99-4 [RN]
LU2450000
Oxolan-2-yl methanol
T5OTJ B1Q [WLN]
Tetrahydro-2-furanmethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00005372 [DBID]
NSC 15434 [DBID]
185396_ALDRICH [DBID]
87380_FLUKA [DBID]
AI3-00104 [DBID]
BRN 0102723 [DBID]
CCRIS 2923 [DBID]
FEMA No. 3056 [DBID]
HSDB 5314 [DBID]
NSC15434 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      892 (estimated with error: 89) NIST Spectra mainlib_230741, replib_1211, replib_61966
    • Retention Index (Normal Alkane):

      884 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 97994; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      874 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 97994; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Health Safety Executive, MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography, in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24.) NIST Spectra nist ri
      878 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 97994; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Kuznetsova, L.M., Logic Criteria on Prediction of Gas Chromatographic Retention Indices from Physico-Chemical Properties of Organic Compounds, Dokl. Akad. Nauk SSSR, 315(4), 1990, 881-885, In original 881-885.) NIST Spectra nist ri
      853 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C=>2C/min=>60C=>4C/min=>260C; CAS no: 97994; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Andrade, E.H.A.; Maia, J.G.S.; Zoghbi, M.G.B., Aroma volatile constituents of Brazilian varieties of mango fruit, J. Food Comp. Anal., 13, 2000, 27-33.) NIST Spectra nist ri
      1501 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 220 C; End time: 10 min; Start time: 5 min; CAS no: 97994; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Prososki, R.A.; Etzel, M.R.; Rankin, S.A., Solvent type affects the number, distribution, and relative quantities of volatile compounds found in sweet whey powder, J. Dairy Sci., 90, 2007, 523-531.) NIST Spectra nist ri
      1494 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 97994; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
    • Retention Index (Linear):

      1496 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 97994; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 176.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.7 mmHg at 25°C
Enthalpy of Vaporization: 48.1±6.0 kJ/mol
Flash Point: 83.9±0.0 °C
Index of Refraction: 1.447
Molar Refractivity: 26.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.39
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.96
ACD/LogD (pH 7.4): -0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.96
Polar Surface Area: 29 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 98.3±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) =  -0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  172.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.272  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  <-80 deg C
    BP  (exp database):  178 deg C
    VP  (exp database):  8.01E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.634e+005
       log Kow used: -0.11 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-009  atm-m3/mole
   Group Method:   2.81E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.888E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.11  (KowWin est)
  Log Kaw used:  -6.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5103
   Biowin2 (Non-Linear Model)     :   0.3201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1248  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8201  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6919
   Biowin6 (MITI Non-Linear Model):   0.8151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4170
 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):  107 Pa (0.801 mm Hg)
  Log Koa (Koawin est  ): 6.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-008 
       Octanol/air (Koa) model:  1.14E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-006 
       Mackay model           :  2.25E-006 
       Octanol/air (Koa) model:  9.12E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.5819 E-12 cm3/molecule-sec
      Half-Life =     0.454 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.443 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.63E-006 (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: -0.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.447E+005  hours   (6028 days)
    Half-Life from Model Lake : 1.578E+006  hours   (6.576E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0897          10.9         1000       
   Water     39.2            360          1000       
   Soil      60.7            720          1000       
   Sediment  0.0722          3.24e+003    0          
     Persistence Time: 557 hr




                    

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