ChemSpider 2D Image | 97392-05-0 | C5H8O3

97392-05-0

  • Molecular FormulaC5H8O3
  • Average mass116.115 Da
  • Monoisotopic mass116.047340 Da
  • ChemSpider ID2016451

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(+)-tetrahydro-2-furoic acid
(2R)-Tetrahydro-2-furancarbonsäure [German] [ACD/IUPAC Name]
(2R)-Tetrahydro-2-furancarboxylic acid [ACD/IUPAC Name]
(2R)-Tetrahydrofuran-2-carboxylic acid
(R)-(+)-2-Tetrahydrofuroic acid
(R)-(+)-Tetrahydro-2-furoic acid
(R)-tetrahydrofuran-2-carboxylic acid
(S)-(-)-2-Tetrahydrofuroic acid
(S)-2-Tetrahydrofuroic acid
2-Furancarboxylic acid, tetrahydro-, (2R)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7396HFQ44J [DBID]
MFCD00211271 [DBID]
479292_ALDRICH [DBID]
527890_ALDRICH [DBID]
MFCD00272639 [DBID]
UNII:7396HFQ44J [DBID]
UNII-7396HFQ44J [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 243.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 52.9±6.0 kJ/mol
Flash Point: 113.2±18.9 °C
Index of Refraction: 1.480
Molar Refractivity: 26.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.61
ACD/LogD (pH 5.5): -2.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 92.0±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) =  0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.133  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  21 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.042e+005
       log Kow used: 0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.952E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (KowWin est)
  Log Kaw used:  -6.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4176
   Biowin2 (Non-Linear Model)     :   0.1936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2985  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0560  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6209
   Biowin6 (MITI Non-Linear Model):   0.6859
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4450
 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):  16.4 Pa (0.123 mm Hg)
  Log Koa (Koawin est  ): 6.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-007 
       Octanol/air (Koa) model:  1.78E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-006 
       Mackay model           :  1.46E-005 
       Octanol/air (Koa) model:  0.000143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4695 E-12 cm3/molecule-sec
      Half-Life =     0.691 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.297 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.06E-005 (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: 0.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.421E+005  hours   (5921 days)
    Half-Life from Model Lake :  1.55E+006  hours   (6.459E+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       0.147           16.6         1000       
   Water     34.4            208          1000       
   Soil      65.4            416          1000       
   Sediment  0.0602          1.87e+003    0          
     Persistence Time: 377 hr

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