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Search term: MF = 'C_{23}H_{27}NO'
ChemSpider 2D Image | 9-[4-(Diisopropylamino)-2-butyn-1-yl]-9H-fluoren-9-ol | C23H27NO

9-[4-(Diisopropylamino)-2-butyn-1-yl]-9H-fluoren-9-ol

  • Molecular FormulaC23H27NO
  • Average mass333.467 Da
  • Monoisotopic mass333.209259 Da
  • ChemSpider ID1460090

More details:

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

9-[4-(Diisopropylamino)-2-butin-1-yl]-9H-fluoren-9-ol [German] [ACD/IUPAC Name]
9-[4-(Diisopropylamino)-2-butyn-1-yl]-9H-fluoren-9-ol [ACD/IUPAC Name]
9-[4-(Diisopropylamino)-2-butyn-1-yl]-9H-fluorén-9-ol [French] [ACD/IUPAC Name]
9-[4-(Diisopropylamino)but-2-yn-1-yl]-9H-fluoren-9-ol
9H-Fluoren-9-ol, 9-[4-[bis(1-methylethyl)amino]-2-butyn-1-yl]- [ACD/Index Name]
380865-64-5 [RN]
9-[4-(dipropan-2-ylamino)but-2-yn-1-yl]-9H-fluoren-9-ol
9-[4-[di(propan-2-yl)amino]but-2-ynyl]fluoren-9-ol

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

CBDivE_013139 [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: 485.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 234.0±24.6 °C
    Index of Refraction: 1.594
    Molar Refractivity: 103.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.86
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 5.64
    ACD/KOC (pH 5.5): 21.89
    ACD/LogD (pH 7.4): 3.80
    ACD/BCF (pH 7.4): 271.64
    ACD/KOC (pH 7.4): 1053.42
    Polar Surface Area: 23 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 304.7±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-010  (Modified Grain method)
    Subcooled liquid VP: 7.98E-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):  0.3686
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0563 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 :   1.83E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.905E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -10.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1996
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9953  (months      )
   Biowin4 (Primary Survey Model) :   2.9252  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2323
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9345
 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):  1.06E-006 Pa (7.98E-009 mm Hg)
  Log Koa (Koawin est  ): 15.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82 
       Octanol/air (Koa) model:  286 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.2559 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.854 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): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.215E+005
      Log Koc:  5.085 

 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 = 3.107 (BCF = 1281)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.842E+008  hours   (2.434E+007 days)
    Half-Life from Model Lake : 6.374E+009  hours   (2.656E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.00099         1.71         1000       
   Water     6.46            1.44e+003    1000       
   Soil      76.2            2.88e+003    1000       
   Sediment  17.3            1.3e+004     0          
     Persistence Time: 3.38e+003 hr

    Click to predict properties on the Chemicalize site


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