ChemSpider 2D Image | 8-[2-(3-Chlorophenyl)-2-hydroxycyclohexyl]-4-(4-fluorophenyl)-2,8-diazaspiro[4.5]decan-1-one | C26H30ClFN2O2

8-[2-(3-Chlorophenyl)-2-hydroxycyclohexyl]-4-(4-fluorophenyl)-2,8-diazaspiro[4.5]decan-1-one

  • Molecular FormulaC26H30ClFN2O2
  • Average mass456.980 Da
  • Monoisotopic mass456.197998 Da
  • ChemSpider ID9457506

More details:

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

2,8-Diazaspiro[4.5]decan-1-one, 8-[2-(3-chlorophenyl)-2-hydroxycyclohexyl]-4-(4-fluorophenyl)- [ACD/Index Name]
8-[2-(3-Chlorophenyl)-2-hydroxycyclohexyl]-4-(4-fluorophenyl)-2,8-diazaspiro[4.5]decan-1-one [ACD/IUPAC Name]
8-[2-(3-Chlorophényl)-2-hydroxycyclohexyl]-4-(4-fluorophényl)-2,8-diazaspiro[4.5]décan-1-one [French] [ACD/IUPAC Name]
8-[2-(3-Chlorphenyl)-2-hydroxycyclohexyl]-4-(4-fluorphenyl)-2,8-diazaspiro[4.5]decan-1-on [German] [ACD/IUPAC Name]
8-[2-(3-chloro-phenyl)-2-hydroxy-cyclohexyl]-4-(4-fluoro-phenyl)-2,8-diaza-spiro[4.5]decan-1-one
CHEMBL386977

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

Density: 1.3±0.1 g/cm3
Boiling Point: 655.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.4±3.0 kJ/mol
Flash Point: 350.0±31.5 °C
Index of Refraction: 1.634
Molar Refractivity: 124.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.74
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 9.16
ACD/KOC (pH 7.4): 58.08
Polar Surface Area: 53 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 347.4±5.0 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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-016  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  0.1078
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.344 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 :   2.75E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.471E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -15.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7707
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7676  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5785  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2009
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7629
 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):  2.12E-011 Pa (1.59E-013 mm Hg)
  Log Koa (Koawin est  ): 20.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+005 
       Octanol/air (Koa) model:  1.38E+008 
   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 = 209.8333 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.986E+005
      Log Koc:  5.298 

 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 = 2.993 (BCF = 984.7)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.551E+014  hours   (1.896E+013 days)
    Half-Life from Model Lake : 4.965E+015  hours   (2.069E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       4.09e-005       1.22         1000       
   Water     3.22            4.32e+003    1000       
   Soil      86.8            8.64e+003    1000       
   Sediment  9.95            3.89e+004    0          
     Persistence Time: 9.01e+003 hr

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