ChemSpider 2D Image | 2,5-Bis[1-(2-furyl)cyclohexyl]furan | C24H28O3

2,5-Bis[1-(2-furyl)cyclohexyl]furan

  • Molecular FormulaC24H28O3
  • Average mass364.477 Da
  • Monoisotopic mass364.203857 Da
  • ChemSpider ID1253314

More details:






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

2,5-Bis[1-(2-furyl)cyclohexyl]furan [ACD/IUPAC Name]
2,5-Bis[1-(2-furyl)cyclohexyl]furan [German] [ACD/IUPAC Name]
2,5-Bis[1-(2-furyl)cyclohexyl]furane [French] [ACD/IUPAC Name]
Furan, 2,5-bis[1-(2-furanyl)cyclohexyl]- [ACD/Index Name]
2,5-Bis-(1-furan-2-yl-cyclohexyl)-furan
2,5-bis(2-furylcyclohexyl)furan
2,5-bis[1-(furan-2-yl)cyclohexyl]furan
35303-41-4 [RN]
AC1LT707
AGN-PC-0K6FCU
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01453183 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 448.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 226.8±14.1 °C
Index of Refraction: 1.549
Molar Refractivity: 103.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.28
ACD/LogD (pH 5.5): 6.76
ACD/BCF (pH 5.5): 80251.79
ACD/KOC (pH 5.5): 112768.66
ACD/LogD (pH 7.4): 6.76
ACD/BCF (pH 7.4): 80251.79
ACD/KOC (pH 7.4): 112768.66
Polar Surface Area: 39 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 325.5±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) =  9.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-008  (Modified Grain method)
    Subcooled liquid VP: 1.4E-006 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):  8.975e-005
       log Kow used: 9.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0039942 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.988E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.08  (KowWin est)
  Log Kaw used:  -2.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2062
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9695  (months      )
   Biowin4 (Primary Survey Model) :   3.0150  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0260
   Biowin6 (MITI Non-Linear Model):   0.0204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7960
 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):  0.000187 Pa (1.4E-006 mm Hg)
  Log Koa (Koawin est  ): 11.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0161 
       Octanol/air (Koa) model:  0.0515 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.367 
       Mackay model           :  0.563 
       Octanol/air (Koa) model:  0.805 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.1305 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.465 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.173E+007
      Log Koc:  7.714 

 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 = 1.965 (BCF = 92.36)
       log Kow used: 9.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.00014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.932  hours
    Half-Life from Model Lake :      268.4  hours   (11.18 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0118          1.2          1000       
   Water     1.39            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.6            1.3e+004     0          
     Persistence Time: 4.71e+003 hr




                    

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