ChemSpider 2D Image | (6S,6aR,9R,10aR)-6-methyl-3-[(5-phenylpentan-2-yl)oxy]-5,6,6a,7,8,9,10,10a-octahydrophenanthridine-1,9-diol | C25H33NO3

(6S,6aR,9R,10aR)-6-methyl-3-[(5-phenylpentan-2-yl)oxy]-5,6,6a,7,8,9,10,10a-octahydrophenanthridine-1,9-diol

  • Molecular FormulaC25H33NO3
  • Average mass395.534 Da
  • Monoisotopic mass395.246033 Da
  • ChemSpider ID4589931
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(6S,6aR,9R,10aR)-6-methyl-3-[(5-phenylpentan-2-yl)oxy]-5,6,6a,7,8,9,10,10a-octahydrophenanthridine-1,9-diol
(6S,6aR,9R,10aR)-6-Methyl-3-{[(2R)-5-phenyl-2-pentanyl]oxy}-5,6,6a,7,8,9,10,10a-octahydro-1,9-phenanthridindiol [German] [ACD/IUPAC Name]
(6S,6aR,9R,10aR)-6-Methyl-3-{[(2R)-5-phenyl-2-pentanyl]oxy}-5,6,6a,7,8,9,10,10a-octahydro-1,9-phenanthridinediol [ACD/IUPAC Name]
(6S,6aR,9R,10aR)-6-Méthyl-3-{[(2R)-5-phényl-2-pentanyl]oxy}-5,6,6a,7,8,9,10,10a-octahydro-1,9-phénanthridinediol [French] [ACD/IUPAC Name]
1,9-Phenanthridinediol, 5,6,6a,7,8,9,10,10a-octahydro-6-methyl-3-((1R)-1-methyl-4-phenylbutoxy)-, (6S,6aR,9R,10aR)-
1,9-Phenanthridinediol, 5,6,6a,7,8,9,10,10a-octahydro-6-methyl-3-[(1R)-1-methyl-4-phenylbutoxy]-, (6S,6aR,9R,10aR)- [ACD/Index Name]
1,9-Phenanthridinediol, 5,6,6a,7,8,9,10,10a-octahydro-6-methyl-3-(1-methyl-4-phenylbutoxy)-, (6S-(3(S*),6α,6aα,9α,10aβ))-
6-Methyl-3-(1-methyl-4-phenyl-butoxy)-5,6,6a,7,8,9,10,10a-octahydro-phenanthridine-1,9-diol
80286-75-5 [RN]
Desacetyllevonantradol

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

CP 54939 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 549.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 285.8±30.1 °C
Index of Refraction: 1.576
Molar Refractivity: 116.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 5.48
ACD/BCF (pH 5.5): 8330.33
ACD/KOC (pH 5.5): 21440.78
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9464.33
ACD/KOC (pH 7.4): 24359.46
Polar Surface Area: 62 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 350.8±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-013  (Modified Grain method)
    Subcooled liquid VP: 2.12E-011 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):  0.04979
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.069851 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.516E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -13.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9694
   Biowin2 (Non-Linear Model)     :   0.9378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2207  (months      )
   Biowin4 (Primary Survey Model) :   3.2828  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0641
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2179
 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):  2.83E-009 Pa (2.12E-011 mm Hg)
  Log Koa (Koawin est  ): 19.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+003 
       Octanol/air (Koa) model:  9.46E+006 
   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 = 262.3938 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.349 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    :  1.019E+005
      Log Koc:  5.008 

 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 = 3.643 (BCF = 4393)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.204E+012  hours   (1.752E+011 days)
    Half-Life from Model Lake : 4.586E+013  hours   (1.911E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       5.15e-005       0.978        1000       
   Water     3.51            1.44e+003    1000       
   Soil      57.6            2.88e+003    1000       
   Sediment  38.9            1.3e+004     0          
     Persistence Time: 4.56e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement