ChemSpider 2D Image | (3aR,4aR,8aR,9aR)-3-{[(3,4-Dimethoxybenzyl)(2-furylmethyl)amino]methyl}-8a-methyldecahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxiran]-2-one | C29H37NO6

(3aR,4aR,8aR,9aR)-3-{[(3,4-Dimethoxybenzyl)(2-furylmethyl)amino]methyl}-8a-methyldecahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxiran]-2-one

  • Molecular FormulaC29H37NO6
  • Average mass495.607 Da
  • Monoisotopic mass495.262085 Da
  • ChemSpider ID17465622

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(3aR,4aR,8aR,9aR)-3-{[(3,4-Dimethoxybenzyl)(2-furylmethyl)amino]methyl}-8a-methyldecahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxiran]-2-one [ACD/IUPAC Name]
Spiro[naphtho[2,3-b]furan-5(2H),2'-oxiran]-2-one, 3-[[[(3,4-dimethoxyphenyl)methyl](2-furanylmethyl)amino]methyl]decahydro-8a-methyl-, (3aR,4aR,8aR,9aR)- [ACD/Index Name]
(3aR,4aR,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
957047-54-0 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 619.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.9±3.0 kJ/mol
    Flash Point: 328.6±31.5 °C
    Index of Refraction: 1.596
    Molar Refractivity: 134.6±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 50.97
    ACD/KOC (pH 5.5): 334.77
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 328.64
    ACD/KOC (pH 7.4): 2158.45
    Polar Surface Area: 74 Å2
    Polarizability: 53.4±0.5 10-24cm3
    Surface Tension: 53.3±5.0 dyne/cm
    Molar Volume: 395.9±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.51E-013  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  6.604
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032967 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 :   6.25E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.416E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -12.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0291
   Biowin2 (Non-Linear Model)     :   0.0104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4402  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9113  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1804
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9989
 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):  2.88E-008 Pa (2.16E-010 mm Hg)
  Log Koa (Koawin est  ): 16.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  104 
       Octanol/air (Koa) model:  3.83E+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 = 268.9830 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.630 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.544E+005
      Log Koc:  5.657 

 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 = 2.069 (BCF = 117.3)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.085E+011  hours   (8.69E+009 days)
    Half-Life from Model Lake : 2.275E+012  hours   (9.48E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       7.66e-005       0.954        1000       
   Water     4.62            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.664           3.89e+004    0          
     Persistence Time: 7.67e+003 hr

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