ChemSpider 2D Image | (3aR,5S,8aR,9aR)-3-{[(1,3-Dihydroxy-2-methyl-2-propanyl)amino]methyl}-5,8a-dimethyl-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one | C19H31NO4

(3aR,5S,8aR,9aR)-3-{[(1,3-Dihydroxy-2-methyl-2-propanyl)amino]methyl}-5,8a-dimethyl-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one

  • Molecular FormulaC19H31NO4
  • Average mass337.454 Da
  • Monoisotopic mass337.225311 Da
  • ChemSpider ID17463877

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(3aR,5S,8aR,9aR)-3-{[(1,3-Dihydroxy-2-methyl-2-propanyl)amino]methyl}-5,8a-dimethyl-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-on [German] [ACD/IUPAC Name]
(3aR,5S,8aR,9aR)-3-{[(1,3-Dihydroxy-2-methyl-2-propanyl)amino]methyl}-5,8a-dimethyl-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one [ACD/IUPAC Name]
(3aR,5S,8aR,9aR)-3-{[(1,3-Dihydroxy-2-méthyl-2-propanyl)amino]méthyl}-5,8a-diméthyl-3a,5,6,7,8,8a,9,9a-octahydronaphto[2,3-b]furan-2(3H)-one [French] [ACD/IUPAC Name]
Naphtho[2,3-b]furan-2(3H)-one, 3a,5,6,7,8,8a,9,9a-octahydro-3-[[[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]amino]methyl]-5,8a-dimethyl-, (3aR,5S,8aR,9aR)- [ACD/Index Name]
(3aR,5S,8aR,9aR)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
956961-57-2 [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: 545.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.3 mmHg at 25°C
    Enthalpy of Vaporization: 94.8±6.0 kJ/mol
    Flash Point: 283.8±30.1 °C
    Index of Refraction: 1.555
    Molar Refractivity: 92.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): 0.75
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.46
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 29.57
    ACD/KOC (pH 7.4): 322.17
    Polar Surface Area: 79 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 49.0±5.0 dyne/cm
    Molar Volume: 286.8±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-012  (Modified Grain method)
    Subcooled liquid VP: 1.6E-010 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):  2100
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6239.8 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 :   3.30E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.631E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -10.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8645
   Biowin2 (Non-Linear Model)     :   0.8998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5138  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5851  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8271
   Biowin6 (MITI Non-Linear Model):   0.3905
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2258
 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):  2.13E-008 Pa (1.6E-010 mm Hg)
  Log Koa (Koawin est  ): 12.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  141 
       Octanol/air (Koa) model:  1.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.9122 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.702 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  110.8
      Log Koc:  2.045 

 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 = 0.700 (BCF = 5.017)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.259E+009  hours   (1.358E+008 days)
    Half-Life from Model Lake : 3.555E+010  hours   (1.481E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.0175          1.02         1000       
   Water     28.6            900          1000       
   Soil      71.3            1.8e+003     1000       
   Sediment  0.0913          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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