ChemSpider 2D Image | (1aR,2S,5aR,6aR,9aR,9bS)-9-{[4-(3,4-Dichlorophenyl)-1-piperazinyl]methyl}-2,5a-dimethyloctahydro-2H-oxireno[4,4a]naphtho[2,3-b]furan-8(9H)-one | C25H32Cl2N2O3

(1aR,2S,5aR,6aR,9aR,9bS)-9-{[4-(3,4-Dichlorophenyl)-1-piperazinyl]methyl}-2,5a-dimethyloctahydro-2H-oxireno[4,4a]naphtho[2,3-b]furan-8(9H)-one

  • Molecular FormulaC25H32Cl2N2O3
  • Average mass479.439 Da
  • Monoisotopic mass478.178986 Da
  • ChemSpider ID17465410

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(1aR,2S,5aR,6aR,9aR,9bS)-9-{[4-(3,4-Dichlorophenyl)-1-piperazinyl]methyl}-2,5a-dimethyloctahydro-2H-oxireno[4,4a]naphtho[2,3-b]furan-8(9H)-one [ACD/IUPAC Name]
(1aR,2S,5aR,6aR,9aR,9bS)-9-{[4-(3,4-Dichlorophényl)-1-pipérazinyl]méthyl}-2,5a-diméthyloctahydro-2H-oxiréno[4,4a]naphto[2,3-b]furan-8(9H)-one [French] [ACD/IUPAC Name]
(1aR,2S,5aR,6aR,9aR,9bS)-9-{[4-(3,4-Dichlorphenyl)-1-piperazinyl]methyl}-2,5a-dimethyloctahydro-2H-oxireno[4,4a]naphtho[2,3-b]furan-8(9H)-on [German] [ACD/IUPAC Name]
2H-Oxireno[4,4a]naphtho[2,3-b]furan-8(9H)-one, 9-[[4-(3,4-dichlorophenyl)-1-piperazinyl]methyl]octahydro-2,5a-dimethyl-, (1aR,2S,5aR,6aR,9aR,9bS)- [ACD/Index Name]
(1aR,2S,5aR,6aR,9aR,9bS)-9-((4-(3,4-dichlorophenyl)piperazin-1-yl)methyl)-2,5a-dimethyloctahydro-2H-oxireno[2',3':4,4a]naphtho[2,3-b]furan-8(9bH)-one
956951-43-2 [RN]
SPS-160554

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 637.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.2±3.0 kJ/mol
    Flash Point: 339.5±31.5 °C
    Index of Refraction: 1.628
    Molar Refractivity: 125.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.77
    ACD/LogD (pH 5.5): 4.25
    ACD/BCF (pH 5.5): 779.88
    ACD/KOC (pH 5.5): 3027.30
    ACD/LogD (pH 7.4): 4.70
    ACD/BCF (pH 7.4): 2195.65
    ACD/KOC (pH 7.4): 8523.01
    Polar Surface Area: 45 Å2
    Polarizability: 49.7±0.5 10-24cm3
    Surface Tension: 57.3±5.0 dyne/cm
    Molar Volume: 353.6±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-012  (Modified Grain method)
    Subcooled liquid VP: 1.35E-009 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):  3.122
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.62072 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.416E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -11.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7971
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9241  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1617  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0962
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.0543
 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-007 Pa (1.35E-009 mm Hg)
  Log Koa (Koawin est  ): 15.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.7 
       Octanol/air (Koa) model:  735 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.7767 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.752 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.29E+004
      Log Koc:  4.799 

 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 = 2.456 (BCF = 285.6)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.245E+010  hours   (5.186E+008 days)
    Half-Life from Model Lake : 1.358E+011  hours   (5.658E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.000176        1.5          1000       
   Water     3.98            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  2.22            3.89e+004    0          
     Persistence Time: 8.12e+003 hr

    Click to predict properties on the Chemicalize site


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