ChemSpider 2D Image | MFCD03931178 | C25H28O4

MFCD03931178

  • Molecular FormulaC25H28O4
  • Average mass392.487 Da
  • Monoisotopic mass392.198761 Da
  • ChemSpider ID3379434

More details:

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

2,2'-(2,2-Propandiyl)bis{5-[2-(2-furyl)-2-propanyl]furan} [German] [ACD/IUPAC Name]
2,2'-(2,2-Propanediyl)bis{5-[2-(2-furyl)-2-propanyl]furan} [ACD/IUPAC Name]
2,2'-(2,2-Propanediyl)bis{5-[2-(2-furyl)-2-propanyl]furane} [French] [ACD/IUPAC Name]
2-[1-(2-FURYL)-1-METHYLETHYL]-5-(1-{5-[1-(2-FURYL)-1-METHYLETHYL]-2-FURYL}-1-METHYLETHYL)FURAN
Furan, 2,2'-(1-methylethylidene)bis[5-[1-(2-furanyl)-1-methylethyl]- [ACD/Index Name]
MFCD03931178
5,5'-(Propane-2,2-diyl)bis(2-(2-(furan-2-yl)propan-2-yl)furan)
61093-48-9 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 485.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 251.5±14.1 °C
Index of Refraction: 1.522
Molar Refractivity: 109.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.92
ACD/LogD (pH 5.5): 6.84
ACD/BCF (pH 5.5): 92093.52
ACD/KOC (pH 5.5): 124444.16
ACD/LogD (pH 7.4): 6.84
ACD/BCF (pH 7.4): 92093.52
ACD/KOC (pH 7.4): 124444.16
Polar Surface Area: 53 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 360.4±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) =  8.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-008  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  9.423e-005
       log Kow used: 8.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011274 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.362E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.85  (KowWin est)
  Log Kaw used:  -3.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0089
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6954  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8211  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1680
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5983
 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):  0.000229 Pa (1.72E-006 mm Hg)
  Log Koa (Koawin est  ): 11.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0131 
       Octanol/air (Koa) model:  0.205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.321 
       Mackay model           :  0.511 
       Octanol/air (Koa) model:  0.943 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.0037 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.416 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.434E+007
      Log Koc:  7.871 

 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 = 2.275 (BCF = 188.3)
       log Kow used: 8.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      58.06  hours   (2.419 days)
    Half-Life from Model Lake :      799.5  hours   (33.31 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00552         1.28         1000       
   Water     0.748           4.32e+003    1000       
   Soil      39.5            8.64e+003    1000       
   Sediment  59.7            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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