ChemSpider 2D Image | (2S,5S)-2,5-Dimethyltetrahydrofuran | C6H12O

(2S,5S)-2,5-Dimethyltetrahydrofuran

  • Molecular FormulaC6H12O
  • Average mass100.159 Da
  • Monoisotopic mass100.088814 Da
  • ChemSpider ID5884676
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S,5S)-2,5-Dimethyltetrahydrofuran [ACD/IUPAC Name]
(2S,5S)-2,5-Dimethyltetrahydrofuran [German] [ACD/IUPAC Name]
(2S,5S)-2,5-Diméthyltétrahydrofurane [French] [ACD/IUPAC Name]
Furan, tetrahydro-2,5-dimethyl-, (2S,5S)- [ACD/Index Name]
1003-38-9 [RN]
2390-94-5 [RN]
TRANS-2,5-DIMETHYLTETRAHYDROFURAN

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

ZINC05225611 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 91.0±0.0 °C at 760 mmHg
Vapour Pressure: 62.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.7±3.0 kJ/mol
Flash Point: 26.7±0.0 °C
Index of Refraction: 1.407
Molar Refractivity: 29.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.94
ACD/KOC (pH 5.5): 124.63
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.94
ACD/KOC (pH 7.4): 124.63
Polar Surface Area: 9 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 23.4±3.0 dyne/cm
Molar Volume: 119.7±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) =  1.77
    Log Kow (Exper. database match) =  1.22
       Exper. Ref:  Funasaki,N et al. (1985)
    Log Kow (Exper. database match) =  1.34
       Exper. Ref:  Funasaki,N et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  104.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -67.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  36.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8378
       log Kow used: 1.34 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.18e+005 mg/L ( deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14563 mg/L
    Wat Sol (Exper. database match) =  118000.00
       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 :   1.49E-004  atm-m3/mole
   Group Method:   5.73E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.726E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (exp database)
  Log Kaw used:  -2.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3525
   Biowin2 (Non-Linear Model)     :   0.1367
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9692  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4808
   Biowin6 (MITI Non-Linear Model):   0.4452
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2586
 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):  4.6E+003 Pa (34.5 mm Hg)
  Log Koa (Koawin est  ): 3.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.52E-010 
       Octanol/air (Koa) model:  8.81E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.36E-008 
       Mackay model           :  5.22E-008 
       Octanol/air (Koa) model:  7.05E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.7747 E-12 cm3/molecule-sec
      Half-Life =     0.515 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.178 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.79E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.8
      Log Koc:  1.107 

 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 = 0.332 (BCF = 2.147)
       log Kow used: 1.34 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000149 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.954  hours
    Half-Life from Model Lake :        138  hours   (5.748 days)

 Removal In Wastewater Treatment:
    Total removal:               8.71  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:                6.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.77            12.4         1000       
   Water     43.7            360          1000       
   Soil      52.5            720          1000       
   Sediment  0.0964          3.24e+003    0          
     Persistence Time: 234 hr




                    

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