ChemSpider 2D Image | (3aR,8aR,9aR)-5,8a-Dimethyl-3-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}methyl)-3a,4,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one | C26H33F3N2O2

(3aR,8aR,9aR)-5,8a-Dimethyl-3-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}methyl)-3a,4,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one

  • Molecular FormulaC26H33F3N2O2
  • Average mass462.548 Da
  • Monoisotopic mass462.249420 Da
  • ChemSpider ID17463556

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(3aR,8aR,9aR)-5,8a-Dimethyl-3-({4-[3-(trifluormethyl)phenyl]-1-piperazinyl}methyl)-3a,4,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-on [German] [ACD/IUPAC Name]
(3aR,8aR,9aR)-5,8a-Dimethyl-3-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}methyl)-3a,4,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one [ACD/IUPAC Name]
(3aR,8aR,9aR)-5,8a-Diméthyl-3-({4-[3-(trifluorométhyl)phényl]-1-pipérazinyl}méthyl)-3a,4,6,7,8,8a,9,9a-octahydronaphto[2,3-b]furan-2(3H)-one [French] [ACD/IUPAC Name]
Naphtho[2,3-b]furan-2(3H)-one, 3a,4,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]methyl]-, (3aR,8aR,9aR)- [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: 568.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 297.9±30.1 °C
Index of Refraction: 1.571
Molar Refractivity: 120.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 5.40
ACD/BCF (pH 5.5): 5358.87
ACD/KOC (pH 5.5): 10933.43
ACD/LogD (pH 7.4): 5.99
ACD/BCF (pH 7.4): 20812.33
ACD/KOC (pH 7.4): 42462.40
Polar Surface Area: 33 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 366.9±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.43E-011  (Modified Grain method)
    Subcooled liquid VP: 1.13E-008 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):  0.3787
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.053845 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.516E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -7.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4134
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0825  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4055  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0722
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9526
 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):  1.51E-006 Pa (1.13E-008 mm Hg)
  Log Koa (Koawin est  ): 12.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99 
       Octanol/air (Koa) model:  0.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.3363 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.647 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.703E+006
      Log Koc:  6.231 

 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 = 3.379 (BCF = 2391)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.773E+005  hours   (3.239E+004 days)
    Half-Life from Model Lake :  8.48E+006  hours   (3.533E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.00285         0.397        1000       
   Water     3.41            4.32e+003    1000       
   Soil      65.1            8.64e+003    1000       
   Sediment  31.5            3.89e+004    0          
     Persistence Time: 6.51e+003 hr

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