ChemSpider 2D Image | (3aR,8aR,9aR)-3-(1,4-Dioxa-8-azaspiro[4.5]dec-8-ylmethyl)-5,8a-dimethyl-3a,4,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one | C22H33NO4

(3aR,8aR,9aR)-3-(1,4-Dioxa-8-azaspiro[4.5]dec-8-ylmethyl)-5,8a-dimethyl-3a,4,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one

  • Molecular FormulaC22H33NO4
  • Average mass375.502 Da
  • Monoisotopic mass375.240967 Da
  • ChemSpider ID17462331

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(3aR,8aR,9aR)-3-(1,4-Dioxa-8-azaspiro[4.5]dec-8-ylmethyl)-5,8a-dimethyl-3a,4,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-on [German] [ACD/IUPAC Name]
(3aR,8aR,9aR)-3-(1,4-Dioxa-8-azaspiro[4.5]dec-8-ylmethyl)-5,8a-dimethyl-3a,4,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one [ACD/IUPAC Name]
(3aR,8aR,9aR)-3-(1,4-Dioxa-8-azaspiro[4.5]déc-8-ylméthyl)-5,8a-diméthyl-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, 3-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylmethyl)-3a,4,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-, (3aR,8aR,9aR)- [ACD/Index Name]
(3aR,8aR,9aR)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
956931-05-8 [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: 525.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 271.8±30.1 °C
    Index of Refraction: 1.567
    Molar Refractivity: 102.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.90
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 18.56
    ACD/KOC (pH 5.5): 40.17
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 373.25
    ACD/KOC (pH 7.4): 807.90
    Polar Surface Area: 48 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 47.7±5.0 dyne/cm
    Molar Volume: 313.2±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-009  (Modified Grain method)
    Subcooled liquid VP: 1.15E-007 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):  51.79
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.411 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 :   8.55E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.526E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -8.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5249
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8132  (months      )
   Biowin4 (Primary Survey Model) :   2.9206  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2966
   Biowin6 (MITI Non-Linear Model):   0.0310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5848
 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):  1.53E-005 Pa (1.15E-007 mm Hg)
  Log Koa (Koawin est  ): 11.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  0.189 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.876 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  0.938 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.8021 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.540 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.908 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1019
      Log Koc:  3.008 

 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 = 1.942 (BCF = 87.58)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  8.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.327E+007  hours   (5.529E+005 days)
    Half-Life from Model Lake : 1.448E+008  hours   (6.032E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.00282         0.241        1000       
   Water     11.4            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  0.823           1.3e+004     0          
     Persistence Time: 2.16e+003 hr

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