Found 310 results

Search term: MF = 'C_{25}H_{23}NO'
ChemSpider 2D Image | 9-[4-(Benzyl-methyl-amino)-but-2-ynyl]-9H-fluoren-9-ol | C25H23NO

9-[4-(Benzyl-methyl-amino)-but-2-ynyl]-9H-fluoren-9-ol

  • Molecular FormulaC25H23NO
  • Average mass353.456 Da
  • Monoisotopic mass353.177979 Da
  • ChemSpider ID1460216

More details:

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

9-[4-(Benzyl-methyl-amino)-but-2-ynyl]-9H-fluoren-9-ol
9-{4-[Benzyl(methyl)amino]-2-butin-1-yl}-9H-fluoren-9-ol [German] [ACD/IUPAC Name]
9-{4-[Benzyl(methyl)amino]-2-butyn-1-yl}-9H-fluoren-9-ol [ACD/IUPAC Name]
9-{4-[Benzyl(méthyl)amino]-2-butyn-1-yl}-9H-fluorén-9-ol [French] [ACD/IUPAC Name]
9-{4-[benzyl(methyl)amino]but-2-yn-1-yl}-9H-fluoren-9-ol
9H-Fluoren-9-ol, 9-[4-[methyl(phenylmethyl)amino]-2-butyn-1-yl]- [ACD/Index Name]
371951-57-4 [RN]
9-[4-[benzyl(methyl)amino]but-2-ynyl]fluoren-9-ol
9-{4-[benzyl(methyl)amino]-2-butynyl}-9H-fluoren-9-ol
9-{4-[BENZYL(METHYL)AMINO]BUT-2-YN-1-YL}FLUOREN-9-OL
More...

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

AN-212/13751224 [DBID]
BAS 03391821 [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: 532.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 274.2±27.4 °C
    Index of Refraction: 1.653
    Molar Refractivity: 109.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 628.34
    ACD/KOC (pH 5.5): 2140.46
    ACD/LogD (pH 7.4): 4.95
    ACD/BCF (pH 7.4): 3360.78
    ACD/KOC (pH 7.4): 11448.59
    Polar Surface Area: 23 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 298.6±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-012  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  0.3467
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40081 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 :   4.75E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.045E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -11.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3182
   Biowin2 (Non-Linear Model)     :   0.0154
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9731  (months      )
   Biowin4 (Primary Survey Model) :   2.9012  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2063
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6303
 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):  2.91E-008 Pa (2.18E-010 mm Hg)
  Log Koa (Koawin est  ): 16.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  103 
       Octanol/air (Koa) model:  8.75E+003 
   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 = 128.2988 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.000 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    :  5.506E+005
      Log Koc:  5.741 

 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 = 3.023 (BCF = 1054)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.317E+010  hours   (9.656E+008 days)
    Half-Life from Model Lake : 2.528E+011  hours   (1.053E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.00107         2            1000       
   Water     6.81            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  14.6            1.3e+004     0          
     Persistence Time: 3.28e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement