ChemSpider 2D Image | (1aR,1bR,4aS,7R,7aS,9aR)-4-({[(2S)-2-Hydroxy-2-phenylpropyl](methyl)amino}methyl)-7,9a-dimethyldecahydro-3H-oxireno[7,8]naphtho[8a,1-b]furan-3-one | C25H35NO4

(1aR,1bR,4aS,7R,7aS,9aR)-4-({[(2S)-2-Hydroxy-2-phenylpropyl](methyl)amino}methyl)-7,9a-dimethyldecahydro-3H-oxireno[7,8]naphtho[8a,1-b]furan-3-one

  • Molecular FormulaC25H35NO4
  • Average mass413.550 Da
  • Monoisotopic mass413.256622 Da
  • ChemSpider ID17474385

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(1aR,1bR,4aS,7R,7aS,9aR)-4-({[(2S)-2-Hydroxy-2-phenylpropyl](methyl)amino}methyl)-7,9a-dimethyldecahydro-3H-oxireno[7,8]naphtho[8a,1-b]furan-3-on [German] [ACD/IUPAC Name]
(1aR,1bR,4aS,7R,7aS,9aR)-4-({[(2S)-2-Hydroxy-2-phenylpropyl](methyl)amino}methyl)-7,9a-dimethyldecahydro-3H-oxireno[7,8]naphtho[8a,1-b]furan-3-one [ACD/IUPAC Name]
(1aR,1bR,4aS,7R,7aS,9aR)-4-({[(2S)-2-Hydroxy-2-phénylpropyl](méthyl)amino}méthyl)-7,9a-diméthyldécahydro-3H-oxiréno[7,8]naphto[8a,1-b]furan-3-one [French] [ACD/IUPAC Name]
3H-Oxireno[7,8]naphtho[8a,1-b]furan-3-one, decahydro-4-[[[(2S)-2-hydroxy-2-phenylpropyl]methylamino]methyl]-7,9a-dimethyl-, (1aR,1bR,4aS,7R,7aS,9aR)- [ACD/Index Name]
(1aR,1bR,4aS,7R,7aS,9aR)-4-((((S)-2-hydroxy-2-phenylpropyl)(methyl)amino)methyl)-7,9a-dimethyloctahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one
956995-49-6 [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: 585.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.0±3.0 kJ/mol
    Flash Point: 308.1±28.7 °C
    Index of Refraction: 1.590
    Molar Refractivity: 115.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 0.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.86
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 8.44
    ACD/KOC (pH 7.4): 74.85
    Polar Surface Area: 62 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 51.1±5.0 dyne/cm
    Molar Volume: 342.1±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-013  (Modified Grain method)
    Subcooled liquid VP: 7.87E-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):  135.3
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.356 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.735E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -13.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2515
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5476  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7269  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2277
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1349
 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):  1.05E-008 Pa (7.87E-011 mm Hg)
  Log Koa (Koawin est  ): 15.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  286 
       Octanol/air (Koa) model:  1.96E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.2690 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.949 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    :  4941
      Log Koc:  3.694 

 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 = 1.355 (BCF = 22.62)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.326E+011  hours   (3.469E+010 days)
    Half-Life from Model Lake : 9.083E+012  hours   (3.785E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       5.89e-005       1.9          1000       
   Water     9.86            4.32e+003    1000       
   Soil      90              8.64e+003    1000       
   Sediment  0.127           3.89e+004    0          
     Persistence Time: 5.35e+003 hr

    Click to predict properties on the Chemicalize site


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