ChemSpider 2D Image | (2-Fluorophenyl)[(4a'S,8a'R)-2'-phenyl-4a',5',6',7',8',8a'-hexahydro-4'H-spiro[cyclohexane-1,9'-[1,2,4]triazolo[5,1-b]quinazolin]-4'-yl]methanone | C27H29FN4O

(2-Fluorophenyl)[(4a'S,8a'R)-2'-phenyl-4a',5',6',7',8',8a'-hexahydro-4'H-spiro[cyclohexane-1,9'-[1,2,4]triazolo[5,1-b]quinazolin]-4'-yl]methanone

  • Molecular FormulaC27H29FN4O
  • Average mass444.544 Da
  • Monoisotopic mass444.232544 Da
  • ChemSpider ID20316318

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2-Fluorophenyl)[(4a'S,8a'R)-2'-phenyl-4a',5',6',7',8',8a'-hexahydro-4'H-spiro[cyclohexane-1,9'-[1,2,4]triazolo[5,1-b]quinazolin]-4'-yl]methanone [ACD/IUPAC Name]
Methanone, [(4a'S,8a'R)-4'a,5',6',7',8',8'a-hexahydro-2'-phenylspiro[cyclohexane-1,9'(4'H)-[1,2,4]triazolo[5,1-b]quinazolin]-4'-yl](2-fluorophenyl)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 628.7±57.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 334.0±32.1 °C
Index of Refraction: 1.690
Molar Refractivity: 127.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 5.93
ACD/BCF (pH 5.5): 18741.99
ACD/KOC (pH 5.5): 39812.54
ACD/LogD (pH 7.4): 5.93
ACD/BCF (pH 7.4): 18749.26
ACD/KOC (pH 7.4): 39827.98
Polar Surface Area: 51 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 53.0±7.0 dyne/cm
Molar Volume: 332.3±7.0 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) =  8.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-012  (Modified Grain method)
    Subcooled liquid VP: 2.87E-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):  0.0001642
       log Kow used: 8.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.005825 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.776E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.19  (KowWin est)
  Log Kaw used:  -9.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1198
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5655  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2767  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1224
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7079
 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):  3.83E-008 Pa (2.87E-010 mm Hg)
  Log Koa (Koawin est  ): 17.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  78.4 
       Octanol/air (Koa) model:  4.7E+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 =  34.0750 E-12 cm3/molecule-sec
      Half-Life =     0.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.767 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    :  2.703E+006
      Log Koc:  6.432 

 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 = 3.183 (BCF = 1524)
       log Kow used: 8.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.235E+007  hours   (2.598E+006 days)
    Half-Life from Model Lake : 6.801E+008  hours   (2.834E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0177          7.53         1000       
   Water     0.686           4.32e+003    1000       
   Soil      44.9            8.64e+003    1000       
   Sediment  54.4            3.89e+004    0          
     Persistence Time: 1.21e+004 hr

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