ChemSpider 2D Image | thf-d8 | C4D8O

thf-d8

  • Molecular FormulaC4D8O
  • Average mass80.155 Da
  • Monoisotopic mass80.107727 Da
  • ChemSpider ID72531

  • Non-standard isotope - Non-standard isotope

More details:

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

(2H8)Tetrahydrofuran [ACD/IUPAC Name]
(2H8)Tetrahydrofuran [German] [ACD/IUPAC Name]
(2H8)Tétrahydrofurane [French] [ACD/IUPAC Name]
1693-74-9 [RN]
d8-tetrahydrofuran
Deuterated tetrahydrofuran
Furan-2,3,4,5-d4,tetrahydro-d4-
Furan-d4, tetrahydro-d4- [ACD/Index Name]
MFCD00044238 [MDL number]
Octadeuterotetrahydrofuran
More...

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

111854 [DBID]
184314_ALDRICH [DBID]
269840_ALDRICH [DBID]
269891_ALDRICH [DBID]
308870_ALDRICH [DBID]
437727_ALDRICH [DBID]
441406_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 68.3±8.0 °C at 760 mmHg
Vapour Pressure: 152.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.8±0.0 kJ/mol
Flash Point: -17.2±0.0 °C
Index of Refraction: 1.417
Molar Refractivity: 20.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.33
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.67
ACD/KOC (pH 5.5): 50.36
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.67
ACD/KOC (pH 7.4): 50.36
Polar Surface Area: 9 Å2
Polarizability: 7.9±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 79.8±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) =  0.94
    Log Kow (Exper. database match) =  0.46
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  69.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -84.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  173  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -108.3 deg C
    BP  (exp database):  65 deg C
    VP  (exp database):  1.62E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.448e+004
       log Kow used: 0.46 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  DUNLOP,AP (1966)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1441e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  DUNLOP,AP (1966)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.43E-005  atm-m3/mole
   Group Method:   1.04E-004  atm-m3/mole
   Exper Database: 7.05E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.013E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (exp database)
  Log Kaw used:  -2.540  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.000
      Log Koa (experimental database):  2.860

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3659
   Biowin2 (Non-Linear Model)     :   0.1908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0312  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7340  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5780
   Biowin6 (MITI Non-Linear Model):   0.7830
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0988
 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):  2.16E+004 Pa (162 mm Hg)
  Log Koa (Exp database): 2.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E-010 
       Octanol/air (Koa) model:  1.78E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.02E-009 
       Mackay model           :  1.11E-008 
       Octanol/air (Koa) model:  1.42E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1167 E-12 cm3/molecule-sec
      Half-Life =     0.758 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.092 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.06E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.881
      Log Koc:  0.689 

 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: 0.46 (expkow database)

 Volatilization from Water:
    Henry LC:  7.05E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      7.919  hours
    Half-Life from Model Lake :      157.6  hours   (6.566 days)

 Removal In Wastewater Treatment:
    Total removal:               5.38  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.71  percent
    Total to Air:                3.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.84            15.9         1000       
   Water     48.4            360          1000       
   Soil      47.7            720          1000       
   Sediment  0.0909          3.24e+003    0          
     Persistence Time: 255 hr

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