ChemSpider 2D Image | (15S,19R)-1-Acetyl-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione | C27H18F3NO3

(15S,19R)-1-Acetyl-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

  • Molecular FormulaC27H18F3NO3
  • Average mass461.432 Da
  • Monoisotopic mass461.123871 Da
  • ChemSpider ID891395

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(15S,19R)-1-Acetyl-17-[3-(trifluormethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16,18-dion [German] [ACD/IUPAC Name]
(15S,19R)-1-Acetyl-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione [ACD/IUPAC Name]
(15S,19R)-1-Acétyl-17-[3-(trifluorométhyl)phényl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadéca-2,4,6,9,11,13-hexaène-16,18-dione [French] [ACD/IUPAC Name]

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

ZINC00707572 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 649.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 346.4±31.5 °C
Index of Refraction: 1.629
Molar Refractivity: 115.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2670.60
ACD/KOC (pH 5.5): 9871.02
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2670.60
ACD/KOC (pH 7.4): 9871.02
Polar Surface Area: 54 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 324.6±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-014  (Modified Grain method)
    Subcooled liquid VP: 3.33E-011 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):  0.3918
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00030181 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.189E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -10.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1150
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3570  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6634  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3090
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1172
 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):  4.44E-009 Pa (3.33E-011 mm Hg)
  Log Koa (Koawin est  ): 13.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  676 
       Octanol/air (Koa) model:  3.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.2766 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.268 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    :  3.822E+005
      Log Koc:  5.582 

 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 = 1.462 (BCF = 28.97)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.066E+009  hours   (4.441E+007 days)
    Half-Life from Model Lake : 1.163E+010  hours   (4.845E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.0418          6.54         1000       
   Water     9.95            4.32e+003    1000       
   Soil      89.8            8.64e+003    1000       
   Sediment  0.176           3.89e+004    0          
     Persistence Time: 4.23e+003 hr

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