ChemSpider 2D Image | 2,2'-{[5-(3-Nitrophenyl)-2-furyl]methylene}bis(5-methylfuran) | C21H17NO5

2,2'-{[5-(3-Nitrophenyl)-2-furyl]methylene}bis(5-methylfuran)

  • Molecular FormulaC21H17NO5
  • Average mass363.363 Da
  • Monoisotopic mass363.110687 Da
  • ChemSpider ID2034324

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

2,2'-{[5-(3-Nitrophenyl)-2-furyl]methylen}bis(5-methylfuran) [German] [ACD/IUPAC Name]
2,2'-{[5-(3-Nitrophenyl)-2-furyl]methylene}bis(5-methylfuran) [ACD/IUPAC Name]
2,2'-{[5-(3-Nitrophényl)-2-furyl]méthylène}bis(5-méthylfurane) [French] [ACD/IUPAC Name]
330558-94-6 [RN]
Furan, 2,2'-[[5-(3-nitrophenyl)-2-furanyl]methylene]bis[5-methyl- [ACD/Index Name]
2-(bis(5-methyl-2-furyl)methyl)-5-(3-nitrophenyl)furan
2-(bis(5-methyl-2-furyl)methyl)-5-(3-nitrophenyl)furan (en)
2,2'-{[5-(3-nitrophenyl)furan-2-yl]methanediyl}bis(5-methylfuran)
2-methyl-5-[(5-methylfuran-2-yl)-[5-(3-nitrophenyl)furan-2-yl]methyl]furan
AC1MBMXT
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03848496 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 426.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 65.5±3.0 kJ/mol
    Flash Point: 211.8±28.7 °C
    Index of Refraction: 1.587
    Molar Refractivity: 97.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.41
    ACD/LogD (pH 5.5): 5.15
    ACD/BCF (pH 5.5): 4865.11
    ACD/KOC (pH 5.5): 15164.00
    ACD/LogD (pH 7.4): 5.15
    ACD/BCF (pH 7.4): 4865.11
    ACD/KOC (pH 7.4): 15164.00
    Polar Surface Area: 85 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 290.7±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) =  6.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-009  (Modified Grain method)
    Subcooled liquid VP: 1.1E-007 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):  0.004233
       log Kow used: 6.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0073968 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.706E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (KowWin est)
  Log Kaw used:  -6.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4335
   Biowin2 (Non-Linear Model)     :   0.0508
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0020  (months      )
   Biowin4 (Primary Survey Model) :   3.0095  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4011
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1572
 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):  1.47E-005 Pa (1.1E-007 mm Hg)
  Log Koa (Koawin est  ): 12.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.205 
       Octanol/air (Koa) model:  1.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.881 
       Mackay model           :  0.942 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.2120 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.096E+006
      Log Koc:  6.908 

 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 = 4.434 (BCF = 2.718e+004)
       log Kow used: 6.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.86E+004  hours   (3275 days)
    Half-Life from Model Lake : 8.576E+005  hours   (3.573E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.63  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.85  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       0.0123          1.27         1000       
   Water     1.75            1.44e+003    1000       
   Soil      32.6            2.88e+003    1000       
   Sediment  65.7            1.3e+004     0          
     Persistence Time: 4.52e+003 hr

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