ChemSpider 2D Image | (3R)-oxolan-3-ol | C4H8O2

(3R)-oxolan-3-ol

  • Molecular FormulaC4H8O2
  • Average mass88.105 Da
  • Monoisotopic mass88.052429 Da
  • ChemSpider ID556790

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(-)-3-Hydroxytetrahydrofuran
(3R)-oxolan-3-ol
(3R)-Tetrahydro-3-furanol [German] [ACD/IUPAC Name]
(3R)-Tetrahydro-3-furanol [ACD/IUPAC Name]
(3R)-Tétrahydro-3-furanol [French] [ACD/IUPAC Name]
(3R)-Tetrahydrofuran-3-ol
(R)-(-)-3-Hydroxytetrahydrofuran
(R)-(-)-Tetrahydro-3-furanol
3-Furanol, tetrahydro-, (3R)- [ACD/Index Name]
84976-47-6 [RN]
More...

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

309753_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD00064327 [DBID]
ZINC04716349 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 181.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.7 mmHg at 25°C
Enthalpy of Vaporization: 48.6±6.0 kJ/mol
Flash Point: 81.1±0.0 °C
Index of Refraction: 1.476
Molar Refractivity: 21.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.83
ACD/LogD (pH 5.5): -0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.08
ACD/LogD (pH 7.4): -0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.08
Polar Surface Area: 29 Å2
Polarizability: 8.6±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 76.7±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) =  -0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  143.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.228  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  181 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.60 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-009  atm-m3/mole
   Group Method:   1.99E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.643E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.60  (KowWin est)
  Log Kaw used:  -6.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5170
   Biowin2 (Non-Linear Model)     :   0.3649
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1558  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8403  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6843
   Biowin6 (MITI Non-Linear Model):   0.8114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3910
 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):  27.1 Pa (0.203 mm Hg)
  Log Koa (Koawin est  ): 6.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-007 
       Octanol/air (Koa) model:  4.9E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4E-006 
       Mackay model           :  8.87E-006 
       Octanol/air (Koa) model:  3.92E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2578 E-12 cm3/molecule-sec
      Half-Life =     0.586 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.030 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.44E-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: -0.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.784E+005  hours   (7435 days)
    Half-Life from Model Lake : 1.947E+006  hours   (8.111E+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       0.0696          14.1         1000       
   Water     39.2            360          1000       
   Soil      60.6            720          1000       
   Sediment  0.0719          3.24e+003    0          
     Persistence Time: 564 hr

Click to predict properties on the Chemicalize site


Advertisement