ChemSpider 2D Image | Methyl (1S,4aR,5S)-5-[2-(2-{[benzoyl(methyl)amino]methyl}-3-furyl)ethyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylate | C30H39NO4

Methyl (1S,4aR,5S)-5-[2-(2-{[benzoyl(methyl)amino]methyl}-3-furyl)ethyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylate

  • Molecular FormulaC30H39NO4
  • Average mass477.635 Da
  • Monoisotopic mass477.287903 Da
  • ChemSpider ID17463212
  • defined stereocentres - 3 of 4 defined stereocentres


More details:






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

(1S,4aR,5S)-5-[2-(2-{[Benzoyl(méthyl)amino]méthyl}-3-furyl)éthyl]-1,4a-diméthyl-6-méthylènedécahydro-1-naphtalènecarboxylate de méthyle [French] [ACD/IUPAC Name]
1-Naphthalenecarboxylic acid, 5-[2-[2-[(benzoylmethylamino)methyl]-3-furanyl]ethyl]decahydro-1,4a-dimethyl-6-methylene-, methyl ester, (1S,4aR,5S)- [ACD/Index Name]
Methyl (1S,4aR,5S)-5-[2-(2-{[benzoyl(methyl)amino]methyl}-3-furyl)ethyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylate [ACD/IUPAC Name]
Methyl-(1S,4aR,5S)-5-[2-(2-{[benzoyl(methyl)amino]methyl}-3-furyl)ethyl]-1,4a-dimethyl-6-methylendecahydro-1-naphthalincarboxylat [German] [ACD/IUPAC Name]
(1S,4aR,5S)-methyl 1,4a-dimethyl-5-(2-(2-((N-methylbenzamido)methyl)furan-3-yl)ethyl)-6-methylenedecahydronaphthalene-1-carboxylate
957045-78-2 [RN]
C30H39NO4
methyl (1S,4aR,5S)-5-[2-[2-[[benzoyl(methyl)amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 577.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 303.0±30.1 °C
Index of Refraction: 1.566
Molar Refractivity: 137.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.57
ACD/LogD (pH 5.5): 6.40
ACD/BCF (pH 5.5): 42719.22
ACD/KOC (pH 5.5): 71809.69
ACD/LogD (pH 7.4): 6.40
ACD/BCF (pH 7.4): 42719.22
ACD/KOC (pH 7.4): 71809.69
Polar Surface Area: 60 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 46.5±5.0 dyne/cm
Molar Volume: 422.8±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) =  7.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.29E-012  (Modified Grain method)
    Subcooled liquid VP: 1.39E-009 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):  0.0004667
       log Kow used: 7.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00029113 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.817E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.41  (KowWin est)
  Log Kaw used:  -9.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7194
   Biowin2 (Non-Linear Model)     :   0.8729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7525  (months      )
   Biowin4 (Primary Survey Model) :   3.2225  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0298
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7679
 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):  1.85E-007 Pa (1.39E-009 mm Hg)
  Log Koa (Koawin est  ): 16.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.2 
       Octanol/air (Koa) model:  7.57E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.6315 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.584E+006
      Log Koc:  6.747 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.212E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.813  years  
  Kb Half-Life at pH 7:      18.126  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.247 (BCF = 1.767e+004)
       log Kow used: 7.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.272E+007  hours   (2.614E+006 days)
    Half-Life from Model Lake : 6.843E+008  hours   (2.851E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.00888         1.15         1000       
   Water     1.4             1.44e+003    1000       
   Soil      33              2.88e+003    1000       
   Sediment  65.6            1.3e+004     0          
     Persistence Time: 4.93e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement