ChemSpider 2D Image | 9-{4-[tert-butyl(2-hydroxyethyl)amino]but-2-yn-1-yl}-9H-fluoren-9-ol | C23H27NO2

9-{4-[tert-butyl(2-hydroxyethyl)amino]but-2-yn-1-yl}-9H-fluoren-9-ol

  • Molecular FormulaC23H27NO2
  • Average mass349.466 Da
  • Monoisotopic mass349.204193 Da
  • ChemSpider ID1469798

More details:

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

9-{4-[(2-Hydroxyethyl)(2-methyl-2-propanyl)amino]-2-butin-1-yl}-9H-fluoren-9-ol [German] [ACD/IUPAC Name]
9-{4-[(2-Hydroxyethyl)(2-methyl-2-propanyl)amino]-2-butyn-1-yl}-9H-fluoren-9-ol [ACD/IUPAC Name]
9-{4-[(2-Hydroxyéthyl)(2-méthyl-2-propanyl)amino]-2-butyn-1-yl}-9H-fluorén-9-ol [French] [ACD/IUPAC Name]
9-{4-[tert-butyl(2-hydroxyethyl)amino]but-2-yn-1-yl}-9H-fluoren-9-ol
9-{4-[tert-Butyl-(2-hydroxy-ethyl)-amino]-but-2-ynyl}-9H-fluoren-9-ol
9H-Fluoren-9-ol, 9-[4-[(1,1-dimethylethyl)(2-hydroxyethyl)amino]-2-butyn-1-yl]- [ACD/Index Name]
374614-11-6 [RN]
9-[4-[tert-butyl(2-hydroxyethyl)amino]but-2-ynyl]fluoren-9-ol
9-{4-[TERT-BUTYL(2-HYDROXYETHYL)AMINO]BUT-2-YN-1-YL}FLUOREN-9-OL
9H-fluoren-9-ol, 9-[4-[(1,1-dimethylethyl)(2-hydroxyethyl)amino]-2-butynyl]-

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

BAS 03774927 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 539.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 279.9±27.4 °C
    Index of Refraction: 1.613
    Molar Refractivity: 104.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 64.35
    ACD/KOC (pH 5.5): 346.68
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 629.37
    ACD/KOC (pH 7.4): 3390.62
    Polar Surface Area: 44 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 301.5±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-012  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  2.206
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.066 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 :   6.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.543E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -11.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1668
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9078  (months      )
   Biowin4 (Primary Survey Model) :   2.8781  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1486
   Biowin6 (MITI Non-Linear Model):   0.0206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6727
 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):  1.44E-008 Pa (1.08E-010 mm Hg)
  Log Koa (Koawin est  ): 15.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  208 
       Octanol/air (Koa) model:  748 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.8495 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.996 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6206
      Log Koc:  3.793 

 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 = 1.670 (BCF = 46.78)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.639E+010  hours   (6.827E+008 days)
    Half-Life from Model Lake : 1.787E+011  hours   (7.448E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.00328         1.99         1000       
   Water     8.89            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.19            1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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