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Search term: MF = 'C_{23}H_{27}NO'
ChemSpider 2D Image | Pentan-1-one, 1-(2-fluorenyl)-5-(1-piperidinyl)- | C23H27NO

Pentan-1-one, 1-(2-fluorenyl)-5-(1-piperidinyl)-

  • Molecular FormulaC23H27NO
  • Average mass333.467 Da
  • Monoisotopic mass333.209259 Da
  • ChemSpider ID492570

More details:

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

1-(9H-Fluoren-2-yl)-5-(1-piperidinyl)-1-pentanon [German] [ACD/IUPAC Name]
1-(9H-Fluoren-2-yl)-5-(1-piperidinyl)-1-pentanone [ACD/IUPAC Name]
1-(9H-Fluorén-2-yl)-5-(1-pipéridinyl)-1-pentanone [French] [ACD/IUPAC Name]
1-Pentanone, 1-(9H-fluoren-2-yl)-5-(1-piperidinyl)- [ACD/Index Name]
Pentan-1-one, 1-(2-fluorenyl)-5-(1-piperidinyl)-
1-(9H-fluoren-2-yl)-5-(piperidin-1-yl)pentan-1-one
1-(9H-Fluoren-2-yl)-5-piperidin-1-yl-pentan-1-one
1-fluoren-2-yl-5-piperidylpentan-1-one

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

A0943/0044137 [DBID]
EU-0051151 [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: 519.9±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 203.2±17.5 °C
Index of Refraction: 1.591
Molar Refractivity: 102.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 4.43
ACD/KOC (pH 5.5): 13.60
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 32.87
ACD/KOC (pH 7.4): 101.02
Polar Surface Area: 20 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 302.9±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-008  (Modified Grain method)
    Subcooled liquid VP: 7.83E-007 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):  1.868
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12673 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.42E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.346E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -7.581  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4450
   Biowin2 (Non-Linear Model)     :   0.0213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1101  (months      )
   Biowin4 (Primary Survey Model) :   2.9879  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0450
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8508
 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):  0.000104 Pa (7.83E-007 mm Hg)
  Log Koa (Koawin est  ): 13.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0287 
       Octanol/air (Koa) model:  2.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.509 
       Mackay model           :  0.697 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 317.2216 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.277 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.460000 E-17 cm3/molecule-sec
      Half-Life =     0.079 Days (at 7E11 mol/cm3)
      Half-Life =      1.902 Hrs
   Fraction sorbed to airborne particulates (phi): 0.603 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.144E+005
      Log Koc:  5.331 

 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 = 3.473 (BCF = 2970)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  6.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.665E+006  hours   (6.939E+004 days)
    Half-Life from Model Lake : 1.817E+007  hours   (7.57E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       0.0033          0.568        1000       
   Water     4.92            1.44e+003    1000       
   Soil      59              2.88e+003    1000       
   Sediment  36.1            1.3e+004     0          
     Persistence Time: 3.55e+003 hr

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