ChemSpider 2D Image | MFCD00086156 | C16H16O

MFCD00086156

  • Molecular FormulaC16H16O
  • Average mass224.298 Da
  • Monoisotopic mass224.120117 Da
  • ChemSpider ID63361

More details:

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

2,2-diphenyltetrahydrofuran [ACD/IUPAC Name]
2,2-Diphenyltetrahydrofuran [German] [ACD/IUPAC Name]
2,2-Diphényltétrahydrofurane [French] [ACD/IUPAC Name]
212-957-3 [EINECS]
887-15-0 [RN]
diphenyltetrahydrofuran
Furan, tetrahydro-2,2-diphenyl- [ACD/Index Name]
MFCD00086156
Tetrahydro-2,2-diphenylfuran
"2,2-DIPHENYLOXOLANE"|"2,2-DIPHENYLOXOLANE"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC89761 [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: 339.4±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 153.6±21.0 °C
Index of Refraction: 1.581
Molar Refractivity: 68.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 811.84
ACD/KOC (pH 5.5): 4209.19
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 811.84
ACD/KOC (pH 7.4): 4209.19
Polar Surface Area: 9 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 206.6±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.74E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000414 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.795
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3493 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.309E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -4.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3656
   Biowin2 (Non-Linear Model)     :   0.1505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5267  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3707  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2553
   Biowin6 (MITI Non-Linear Model):   0.1484
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6334
 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):  0.0552 Pa (0.000414 mm Hg)
  Log Koa (Koawin est  ): 8.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.43E-005 
       Octanol/air (Koa) model:  0.00019 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00196 
       Mackay model           :  0.00433 
       Octanol/air (Koa) model:  0.0149 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2232 E-12 cm3/molecule-sec
      Half-Life =     0.587 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.043 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00314 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6837
      Log Koc:  3.835 

 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 = 2.566 (BCF = 368)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1596  hours   (66.49 days)
    Half-Life from Model Lake : 1.753E+004  hours   (730.6 days)

 Removal In Wastewater Treatment:
    Total removal:              42.06  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.435           14.1         1000       
   Water     15.7            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  6.48            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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