ChemSpider 2D Image | (4a'R,6a'S,7'S,9a'S)-N-(2,3-Difluorophenyl)-1',4a',6a'-trimethyl-2'-oxohexadecahydrospiro[cyclopropane-1,11'-indeno[5,4-f]quinoline]-7'-carboxamide | C28H36F2N2O2

(4a'R,6a'S,7'S,9a'S)-N-(2,3-Difluorophenyl)-1',4a',6a'-trimethyl-2'-oxohexadecahydrospiro[cyclopropane-1,11'-indeno[5,4-f]quinoline]-7'-carboxamide

  • Molecular FormulaC28H36F2N2O2
  • Average mass470.594 Da
  • Monoisotopic mass470.274475 Da
  • ChemSpider ID8248982

  • defined stereocentres - 4 of 7 defined stereocentres

More details:

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

(4a'R,6a'S,7'S,9a'S)-N-(2,3-Difluorophenyl)-1',4a',6a'-trimethyl-2'-oxohexadecahydrospiro[cyclopropane-1,11'-indeno[5,4-f]quinoline]-7'-carboxamide [ACD/IUPAC Name]
Spiro[cyclopropane-1,11'-[11H]indeno[5,4-f]quinoline]-7'-carboxamide, N-(2,3-difluorophenyl)hexadecahydro-1',4'a,6'a-trimethyl-2'-oxo-, (4a'R,6a'S,7'S,9a'S)- [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: 617.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 326.9±31.5 °C
Index of Refraction: 1.588
Molar Refractivity: 126.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.60
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2743.15
ACD/KOC (pH 5.5): 10062.22
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2743.14
ACD/KOC (pH 7.4): 10062.19
Polar Surface Area: 49 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 49.5±5.0 dyne/cm
Molar Volume: 375.6±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-013  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  0.1172
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38473 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.251E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -9.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2280
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6005  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1462  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0686
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7102
 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):  1.8E-008 Pa (1.35E-010 mm Hg)
  Log Koa (Koawin est  ): 13.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  167 
       Octanol/air (Koa) model:  13.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.5244 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.231 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    :  6.939E+005
      Log Koc:  5.841 

 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 = 2.883 (BCF = 763.4)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.319E+007  hours   (2.633E+006 days)
    Half-Life from Model Lake : 6.893E+008  hours   (2.872E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.0282          4.46         1000       
   Water     4.82            4.32e+003    1000       
   Soil      84.7            8.64e+003    1000       
   Sediment  10.5            3.89e+004    0          
     Persistence Time: 5.73e+003 hr

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