ChemSpider 2D Image | 5-[(Z)-(3-Methyl-9H-fluoren-9-ylidene)methyl]-1,3-benzodioxole | C22H16O2

5-[(Z)-(3-Methyl-9H-fluoren-9-ylidene)methyl]-1,3-benzodioxole

  • Molecular FormulaC22H16O2
  • Average mass312.361 Da
  • Monoisotopic mass312.115021 Da
  • ChemSpider ID1475503

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-Benzodioxole, 5-[(Z)-(3-methyl-9H-fluoren-9-ylidene)methyl]- [ACD/Index Name]
5-[(Z)-(3-Methyl-9H-fluoren-9-yliden)methyl]-1,3-benzodioxol [German] [ACD/IUPAC Name]
5-[(Z)-(3-Methyl-9H-fluoren-9-ylidene)methyl]-1,3-benzodioxole [ACD/IUPAC Name]
5-[(Z)-(3-Méthyl-9H-fluorén-9-ylidène)méthyl]-1,3-benzodioxole [French] [ACD/IUPAC Name]
304870-48-2 [RN]
5-[(Z)-(3-methylfluoren-9-ylidene)methyl]-1,3-benzodioxole

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

ZINC02300706 [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: 462.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.6±3.0 kJ/mol
    Flash Point: 233.1±17.8 °C
    Index of Refraction: 1.712
    Molar Refractivity: 95.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 7.85
    ACD/LogD (pH 5.5): 6.05
    ACD/BCF (pH 5.5): 23259.41
    ACD/KOC (pH 5.5): 46472.58
    ACD/LogD (pH 7.4): 6.05
    ACD/BCF (pH 7.4): 23259.41
    ACD/KOC (pH 7.4): 46472.58
    Polar Surface Area: 18 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 56.6±3.0 dyne/cm
    Molar Volume: 243.6±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) =  6.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.78E-009  (Modified Grain method)
    Subcooled liquid VP: 3.72E-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):  0.005027
       log Kow used: 6.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0008128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.361E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.10  (KowWin est)
  Log Kaw used:  -6.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9173
   Biowin2 (Non-Linear Model)     :   0.9746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3178  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4828  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3229
   Biowin6 (MITI Non-Linear Model):   0.1117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3275
 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):  4.96E-005 Pa (3.72E-007 mm Hg)
  Log Koa (Koawin est  ): 13.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0605 
       Octanol/air (Koa) model:  3.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.686 
       Mackay model           :  0.829 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.2102 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.086 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   302.399994 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.457 Min
   Fraction sorbed to airborne particulates (phi): 0.757 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.052E+005
      Log Koc:  5.608 

 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 = 3.993 (BCF = 9847)
       log Kow used: 6.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.173E+005  hours   (1.739E+004 days)
    Half-Life from Model Lake : 4.552E+006  hours   (1.897E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.54  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.77  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       0.00158         0.0873       1000       
   Water     3.67            900          1000       
   Soil      34.7            1.8e+003     1000       
   Sediment  61.7            8.1e+003     0          
     Persistence Time: 2.57e+003 hr

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