ChemSpider 2D Image | (1aR,2S,5aR,6aR,9aR,9bS)-9-({[2-(3,4-Dimethoxyphenyl)ethyl]amino}methyl)-2,5a-dimethyloctahydro-2H-oxireno[4,4a]naphtho[2,3-b]furan-8(9H)-one | C25H35NO5

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

  • Molecular FormulaC25H35NO5
  • Average mass429.549 Da
  • Monoisotopic mass429.251526 Da
  • ChemSpider ID17462464

  • 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-({[2-(3,4-Dimethoxyphenyl)ethyl]amino}methyl)-2,5a-dimethyloctahydro-2H-oxireno[4,4a]naphtho[2,3-b]furan-8(9H)-on [German] [ACD/IUPAC Name]
(1aR,2S,5aR,6aR,9aR,9bS)-9-({[2-(3,4-Dimethoxyphenyl)ethyl]amino}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-({[2-(3,4-Diméthoxyphényl)éthyl]amino}méthyl)-2,5a-diméthyloctahydro-2H-oxiréno[4,4a]naphto[2,3-b]furan-8(9H)-one [French] [ACD/IUPAC Name]
2H-Oxireno[4,4a]naphtho[2,3-b]furan-8(9H)-one, 9-[[[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]octahydro-2,5a-dimethyl-, (1aR,2S,5aR,6aR,9aR,9bS)- [ACD/Index Name]
(1aR,2S,5aR,6aR,9aR,9bS)-9-(((3,4-dimethoxyphenethyl)amino)methyl)-2,5a-dimethyloctahydro-2H-oxireno[2',3':4,4a]naphtho[2,3-b]furan-8(9bH)-one
956825-94-8 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 584.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 307.3±30.1 °C
    Index of Refraction: 1.571
    Molar Refractivity: 117.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.74
    ACD/LogD (pH 5.5): 0.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.21
    ACD/LogD (pH 7.4): 1.49
    ACD/BCF (pH 7.4): 3.45
    ACD/KOC (pH 7.4): 31.27
    Polar Surface Area: 69 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 48.3±5.0 dyne/cm
    Molar Volume: 356.7±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-011  (Modified Grain method)
    Subcooled liquid VP: 6.71E-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):  148.8
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41686 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 :   4.69E-014  atm-m3/mole
   Group Method:   8.88E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.892E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -11.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4743
   Biowin2 (Non-Linear Model)     :   0.5735
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7905  (months      )
   Biowin4 (Primary Survey Model) :   3.2693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5489
   Biowin6 (MITI Non-Linear Model):   0.0519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3416
 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):  8.95E-007 Pa (6.71E-009 mm Hg)
  Log Koa (Koawin est  ): 14.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35 
       Octanol/air (Koa) model:  40.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.6527 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.830 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.848E+004
      Log Koc:  4.455 

 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 = 1.227 (BCF = 16.87)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.587E+010  hours   (1.078E+009 days)
    Half-Life from Model Lake : 2.823E+011  hours   (1.176E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       5.3e-005        1.66         1000       
   Water     14.7            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.126           1.3e+004     0          
     Persistence Time: 2.37e+003 hr

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