ChemSpider 2D Image | 9-(4-Azepan-1-yl-but-2-ynyl)-9H-fluoren-9-ol | C23H25NO

9-(4-Azepan-1-yl-but-2-ynyl)-9H-fluoren-9-ol

  • Molecular FormulaC23H25NO
  • Average mass331.451 Da
  • Monoisotopic mass331.193604 Da
  • ChemSpider ID1460425

More details:

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

9-(4-Azepan-1-yl-but-2-ynyl)-9H-fluoren-9-ol
9-[4-(1-Azepanyl)-2-butin-1-yl]-9H-fluoren-9-ol [German] [ACD/IUPAC Name]
9-[4-(1-Azepanyl)-2-butyn-1-yl]-9H-fluoren-9-ol [ACD/IUPAC Name]
9-[4-(1-Azépanyl)-2-butyn-1-yl]-9H-fluorén-9-ol [French] [ACD/IUPAC Name]
9-[4-(azepan-1-yl)but-2-yn-1-yl]-9H-fluoren-9-ol
9H-Fluoren-9-ol, 9-[4-(hexahydro-1H-azepin-1-yl)-2-butyn-1-yl]- [ACD/Index Name]
371950-71-9 [RN]
9-(4-azepan-1-ylbut-2-yn-1-yl)-9H-fluoren-9-ol
9-[4-(1-azepanyl)-2-butynyl]-9H-fluoren-9-ol
9-[4-(AZEPAN-1-YL)BUT-2-YN-1-YL]FLUOREN-9-OL
More...

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

AN-212/13751253 [DBID]
BAS 03391825 [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: 269.1±26.0 °C
    Index of Refraction: 1.617
    Molar Refractivity: 101.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.92
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 26.59
    ACD/KOC (pH 5.5): 111.24
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 935.19
    ACD/KOC (pH 7.4): 3911.60
    Polar Surface Area: 23 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 51.1±3.0 dyne/cm
    Molar Volume: 288.9±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-011  (Modified Grain method)
    Subcooled liquid VP: 1.33E-009 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):  0.3541
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6512 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 :   8.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.365E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -10.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2006
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9998  (months      )
   Biowin4 (Primary Survey Model) :   2.9281  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0082
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0045
 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):  1.77E-007 Pa (1.33E-009 mm Hg)
  Log Koa (Koawin est  ): 15.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.9 
       Octanol/air (Koa) model:  713 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.5230 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.913 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    :  1.843E+005
      Log Koc:  5.266 

 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 = 3.134 (BCF = 1362)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  8.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.324E+009  hours   (5.517E+007 days)
    Half-Life from Model Lake : 1.445E+010  hours   (6.019E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.00258         1.83         1000       
   Water     6.42            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  18.8            1.3e+004     0          
     Persistence Time: 3.34e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement