ChemSpider 2D Image | 2,2',2'',2'''-(1,4-Phenylenedimethanetriyl)tetrakis(5-methylfuran) | C28H26O4

2,2',2'',2'''-(1,4-Phenylenedimethanetriyl)tetrakis(5-methylfuran)

  • Molecular FormulaC28H26O4
  • Average mass426.504 Da
  • Monoisotopic mass426.183105 Da
  • ChemSpider ID2032605

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

2,2',2'',2'''-(1,4-Phenylendimethantriyl)tetrakis(5-methylfuran) [German] [ACD/IUPAC Name]
2,2',2'',2'''-(1,4-Phenylenedimethanetriyl)tetrakis(5-methylfuran) [ACD/IUPAC Name]
2,2',2'',2'''-(1,4-Phénylènediméthanetriyl)tétrakis(5-méthylfurane) [French] [ACD/IUPAC Name]
Furan, 2,2',2'',2'''-(1,4-phenylenedimethylidyne)tetrakis[5-methyl- [ACD/Index Name]
2-((4-(bis(5-methyl-2-furyl)methyl)phenyl)(5-methyl-2-furyl)methyl)-5-methylfuran
2-((4-(bis(5-methyl-2-furyl)methyl)phenyl)(5-methyl-2-furyl)methyl)-5-methylfuran (en)
2-({4-[BIS(5-METHYLFURAN-2-YL)METHYL]PHENYL}(5-METHYLFURAN-2-YL)METHYL)-5-METHYLFURAN
2,2',2'',2'''-(benzene-1,4-diyldimethanetriyl)tetrakis(5-methylfuran)
2-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]-(5-methylfuran-2-yl)methyl]-5-methylfuran
202717-82-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00612952 [DBID]
ZINC03846763 [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: 443.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 215.9±14.1 °C
Index of Refraction: 1.570
Molar Refractivity: 122.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.64
ACD/LogD (pH 5.5): 7.02
ACD/BCF (pH 5.5): 127150.94
ACD/KOC (pH 5.5): 156765.16
ACD/LogD (pH 7.4): 7.02
ACD/BCF (pH 7.4): 127150.94
ACD/KOC (pH 7.4): 156765.16
Polar Surface Area: 53 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 372.2±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) =  9.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-010  (Modified Grain method)
    Subcooled liquid VP: 3.06E-008 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):  1.817e-005
       log Kow used: 9.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7515e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.791E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.44  (KowWin est)
  Log Kaw used:  -4.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8725
   Biowin2 (Non-Linear Model)     :   0.6022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8075  (months      )
   Biowin4 (Primary Survey Model) :   2.8212  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3118
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9589
 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):  4.08E-006 Pa (3.06E-008 mm Hg)
  Log Koa (Koawin est  ): 14.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.735 
       Octanol/air (Koa) model:  40.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.4240 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.101E+008
      Log Koc:  8.851 

 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 = 1.467 (BCF = 29.34)
       log Kow used: 9.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2951  hours   (123 days)
    Half-Life from Model Lake : 3.237E+004  hours   (1349 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       0.0119          1.26         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.4            2.88e+003    1000       
   Sediment  68.2            1.3e+004     0          
     Persistence Time: 4.75e+003 hr

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