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ChemSpider 2D Image | 9,9-Bis(methoxymethyl)fluorene | C17H18O2

9,9-Bis(methoxymethyl)fluorene

  • Molecular FormulaC17H18O2
  • Average mass254.324 Da
  • Monoisotopic mass254.130676 Da
  • ChemSpider ID9229372

More details:

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

13253536 [Beilstein]
182121-12-6 [RN]
9,9-Bis(methoxymethyl)-9H-fluoren [German] [ACD/IUPAC Name]
9,9-Bis(methoxymethyl)-9H-fluorene [ACD/IUPAC Name]
9,9-Bis(méthoxyméthyl)-9H-fluorène [French] [ACD/IUPAC Name]
9,9-Bis(methoxymethyl)fluorene
9H-Fluorene, 9,9-bis(methoxymethyl)- [ACD/Index Name]
L B656 HHJ H1O1 H1O1 [WLN]
7R9SWM24D0
9,​9-​bis(methoxymethyl)​-​9h-​fluorene
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 359.9±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.2±3.0 kJ/mol
    Flash Point: 137.8±19.9 °C
    Index of Refraction: 1.560
    Molar Refractivity: 75.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 663.37
    ACD/KOC (pH 5.5): 3642.61
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 663.37
    ACD/KOC (pH 7.4): 3642.61
    Polar Surface Area: 18 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 42.4±3.0 dyne/cm
    Molar Volume: 234.6±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.98E-006  (Modified Grain method)
    Subcooled liquid VP: 7.4E-005 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):  4.131
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.275E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -5.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2522
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4077  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1915
   Biowin6 (MITI Non-Linear Model):   0.0588
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8833
 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):  0.00987 Pa (7.4E-005 mm Hg)
  Log Koa (Koawin est  ): 8.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000304 
       Octanol/air (Koa) model:  0.000175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0109 
       Mackay model           :  0.0237 
       Octanol/air (Koa) model:  0.0138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.8022 E-12 cm3/molecule-sec
      Half-Life =     0.449 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.392 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1139
      Log Koc:  3.057 

 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 = 1.666 (BCF = 46.32)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.311E+004  hours   (963.1 days)
    Half-Life from Model Lake : 2.523E+005  hours   (1.051E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       0.178           10.8         1000       
   Water     15.3            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.409           8.1e+003     0          
     Persistence Time: 1.37e+003 hr

    Click to predict properties on the Chemicalize site


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