ChemSpider 2D Image | 4-[7-(4-Methoxyphenyl)-9,9-dipropyl-9H-fluoren-2-yl]-1-methyl-4-piperidinol | C32H39NO2

4-[7-(4-Methoxyphenyl)-9,9-dipropyl-9H-fluoren-2-yl]-1-methyl-4-piperidinol

  • Molecular FormulaC32H39NO2
  • Average mass469.658 Da
  • Monoisotopic mass469.298065 Da
  • ChemSpider ID8727676

More details:

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

4-[7-(4-Methoxyphenyl)-9,9-dipropyl-9H-fluoren-2-yl]-1-methyl-4-piperidinol [ACD/IUPAC Name]
4-[7-(4-Methoxyphenyl)-9,9-dipropyl-9H-fluoren-2-yl]-1-methyl-4-piperidinol [German] [ACD/IUPAC Name]
4-[7-(4-Méthoxyphényl)-9,9-dipropyl-9H-fluorén-2-yl]-1-méthyl-4-pipéridinol [French] [ACD/IUPAC Name]
4-Piperidinol, 4-[7-(4-methoxyphenyl)-9,9-dipropyl-9H-fluoren-2-yl]-1-methyl- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 627.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.6±3.0 kJ/mol
Flash Point: 333.0±31.5 °C
Index of Refraction: 1.581
Molar Refractivity: 143.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.48
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 1960.91
ACD/KOC (pH 5.5): 2218.82
ACD/LogD (pH 7.4): 6.85
ACD/BCF (pH 7.4): 79168.59
ACD/KOC (pH 7.4): 89581.34
Polar Surface Area: 33 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 431.9±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) =  8.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-015  (Modified Grain method)
    Subcooled liquid VP: 6.44E-013 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):  0.0008934
       log Kow used: 8.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00082462 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.605E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.32  (KowWin est)
  Log Kaw used:  -10.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0827
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4241  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6524  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0852
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3122
 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):  8.59E-011 Pa (6.44E-013 mm Hg)
  Log Koa (Koawin est  ): 18.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E+004 
       Octanol/air (Koa) model:  1.36E+006 
   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 = 342.9204 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.457 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.910000 E-17 cm3/molecule-sec
      Half-Life =     0.394 Days (at 7E11 mol/cm3)
      Half-Life =      9.452 Hrs
   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    :  7.523E+006
      Log Koc:  6.876 

 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 = 3.001 (BCF = 1003)
       log Kow used: 8.32 (estimated)

 Volatilization from Water:
    Henry LC:  9.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.375E+009  hours   (5.728E+007 days)
    Half-Life from Model Lake :   1.5E+010  hours   (6.249E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00299         0.694        1000       
   Water     0.75            4.32e+003    1000       
   Soil      39.7            8.64e+003    1000       
   Sediment  59.5            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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