ChemSpider 2D Image | 1-[4-(9H-Fluoren-9-ylidenemethyl)phenyl]-2-(1-piperidinyl)ethanol | C27H27NO

1-[4-(9H-Fluoren-9-ylidenemethyl)phenyl]-2-(1-piperidinyl)ethanol

  • Molecular FormulaC27H27NO
  • Average mass381.509 Da
  • Monoisotopic mass381.209259 Da
  • ChemSpider ID167489

More details:

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

1-[4-(9H-Fluoren-9-ylidenemethyl)phenyl]-2-(1-piperidinyl)ethanol [ACD/IUPAC Name]
1-[4-(9H-Fluorén-9-ylidèneméthyl)phényl]-2-(1-pipéridinyl)éthanol [French] [ACD/IUPAC Name]
1-[4-(9H-Fluoren-9-ylidenmethyl)phenyl]-2-(1-piperidinyl)ethanol [German] [ACD/IUPAC Name]
1-Piperidineethanol, α-[4-(9H-fluoren-9-ylidenemethyl)phenyl]- [ACD/Index Name]
1-[4-(9H-FLUOREN-9-YLIDENEMETHYL)PHENYL]-2-(PIPERIDIN-1-YL)ETHANOL
1-[4-(FLUOREN-9-YLIDENEMETHYL)PHENYL]-2-(PIPERIDIN-1-YL)ETHANOL
1-{4-[(9H-FLUOREN-9-YLIDENE)METHYL]PHENYL}-2-(PIPERIDIN-1-YL)ETHAN-1-OL
21826-41-5 [RN]
21826-47-1 [RN]
2492-87-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Rmi 10393 [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: 554.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 283.6±27.4 °C
Index of Refraction: 1.673
Molar Refractivity: 120.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.71
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 42.27
ACD/KOC (pH 5.5): 83.79
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 1736.22
ACD/KOC (pH 7.4): 3441.35
Polar Surface Area: 23 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 320.7±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-013  (Modified Grain method)
    Subcooled liquid VP: 1.83E-011 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):  0.08827
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43047 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.881E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -11.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5194
   Biowin2 (Non-Linear Model)     :   0.0289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2612  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1387  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1035
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8657
 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):  2.44E-009 Pa (1.83E-011 mm Hg)
  Log Koa (Koawin est  ): 16.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E+003 
       Octanol/air (Koa) model:  2.43E+004 
   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 = 208.4013 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   302.399994 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.457 Min
   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    :  2.144E+006
      Log Koc:  6.331 

 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 = 2.754 (BCF = 568.2)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.162E+010  hours   (9.008E+008 days)
    Half-Life from Model Lake : 2.358E+011  hours   (9.826E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.00215         0.0847       1000       
   Water     8.5             900          1000       
   Soil      52.6            1.8e+003     1000       
   Sediment  38.9            8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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