ChemSpider 2D Image | 9-(4-Dibutylamino-but-2-ynyl)-9H-fluoren-9-ol | C25H31NO

9-(4-Dibutylamino-but-2-ynyl)-9H-fluoren-9-ol

  • Molecular FormulaC25H31NO
  • Average mass361.520 Da
  • Monoisotopic mass361.240570 Da
  • ChemSpider ID1710712

More details:

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

380594-12-7 [RN]
9-(4-Dibutylamino-but-2-ynyl)-9H-fluoren-9-ol
9-[4-(Dibutylamino)-2-butin-1-yl]-9H-fluoren-9-ol [German] [ACD/IUPAC Name]
9-[4-(Dibutylamino)-2-butyn-1-yl]-9H-fluoren-9-ol [ACD/IUPAC Name]
9-[4-(Dibutylamino)-2-butyn-1-yl]-9H-fluorén-9-ol [French] [ACD/IUPAC Name]
9-[4-(dibutylamino)but-2-yn-1-yl]-9H-fluoren-9-ol
9H-Fluoren-9-ol, 9-[4-(dibutylamino)-2-butyn-1-yl]- [ACD/Index Name]
9-[4-(DIBUTYLAMINO)BUT-2-YN-1-YL]FLUOREN-9-OL
9-[4-(dibutylamino)but-2-ynyl]fluoren-9-ol

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

BAS 03391902 [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: 517.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 249.1±26.0 °C
    Index of Refraction: 1.583
    Molar Refractivity: 112.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.29
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 215.76
    ACD/KOC (pH 5.5): 515.36
    ACD/LogD (pH 7.4): 5.45
    ACD/BCF (pH 7.4): 7113.89
    ACD/KOC (pH 7.4): 16991.69
    Polar Surface Area: 23 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 336.9±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) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.56E-012  (Modified Grain method)
    Subcooled liquid VP: 6.04E-010 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):  0.02711
       log Kow used: 6.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.066933 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols
       Propargyl Amines
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.327E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  -9.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4031
   Biowin2 (Non-Linear Model)     :   0.0844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5300  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4228  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0813
   Biowin6 (MITI Non-Linear Model):   0.0195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9231
 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):  8.05E-008 Pa (6.04E-010 mm Hg)
  Log Koa (Koawin est  ): 15.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.3 
       Octanol/air (Koa) model:  2.19E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.3291 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.915 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.645E+005
      Log Koc:  5.752 

 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 = 3.977 (BCF = 9482)
       log Kow used: 6.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.457E+008  hours   (1.441E+007 days)
    Half-Life from Model Lake : 3.772E+009  hours   (1.571E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.43  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.66  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       0.0139          1.83         1000       
   Water     3.37            900          1000       
   Soil      42.2            1.8e+003     1000       
   Sediment  54.4            8.1e+003     0          
     Persistence Time: 3e+003 hr

    Click to predict properties on the Chemicalize site


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