ChemSpider 2D Image | (3S,3aR,4R,4aR,8aR,9aR)-4-{(E)-2-[(2S,6S)-1,6-Dimethyl-2-piperidinyl]vinyl}-3-methyldecahydronaphtho[2,3-c]furan-1(3H)-one | C22H35NO2

(3S,3aR,4R,4aR,8aR,9aR)-4-{(E)-2-[(2S,6S)-1,6-Dimethyl-2-piperidinyl]vinyl}-3-methyldecahydronaphtho[2,3-c]furan-1(3H)-one

  • Molecular FormulaC22H35NO2
  • Average mass345.519 Da
  • Monoisotopic mass345.266785 Da
  • ChemSpider ID10061183
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(3S,3aR,4R,4aR,8aR,9aR)-4-{(E)-2-[(2S,6S)-1,6-Dimethyl-2-piperidinyl]vinyl}-3-methyldecahydronaphtho[2,3-c]furan-1(3H)-on [German] [ACD/IUPAC Name]
(3S,3aR,4R,4aR,8aR,9aR)-4-{(E)-2-[(2S,6S)-1,6-Dimethyl-2-piperidinyl]vinyl}-3-methyldecahydronaphtho[2,3-c]furan-1(3H)-one [ACD/IUPAC Name]
(3S,3aR,4R,4aR,8aR,9aR)-4-{(E)-2-[(2S,6S)-1,6-Diméthyl-2-pipéridinyl]vinyl}-3-méthyldécahydronaphto[2,3-c]furan-1(3H)-one [French] [ACD/IUPAC Name]
Naphtho[2,3-c]furan-1(3H)-one, 4-[(E)-2-[(2S,6S)-1,6-dimethyl-2-piperidinyl]ethenyl]decahydro-3-methyl-, (3S,3aR,4R,4aR,8aR,9aR)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 469.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 142.9±19.6 °C
Index of Refraction: 1.566
Molar Refractivity: 104.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 1.46
ACD/KOC (pH 5.5): 6.06
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 4.71
ACD/KOC (pH 7.4): 19.49
Polar Surface Area: 30 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 321.3±3.0 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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-008  (Modified Grain method)
    Subcooled liquid VP: 6.33E-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):  8.055
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57531 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 :   3.57E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.197E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -4.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5520
   Biowin2 (Non-Linear Model)     :   0.4897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3210  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2902  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2141
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0972
 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):  8.44E-005 Pa (6.33E-007 mm Hg)
  Log Koa (Koawin est  ): 9.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0355 
       Octanol/air (Koa) model:  0.000655 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.562 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  0.0498 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.1785 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 202.7785 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.658 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.633 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.651 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.258E+005
      Log Koc:  5.354 

 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 = 2.835 (BCF = 684.4)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3050  hours   (127.1 days)
    Half-Life from Model Lake : 3.343E+004  hours   (1393 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0307          0.811        1000       
   Water     14.6            900          1000       
   Soil      72              1.8e+003     1000       
   Sediment  13.4            8.1e+003     0          
     Persistence Time: 1.23e+003 hr




                    

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