ChemSpider 2D Image | nantradol | C27H35NO4

nantradol

  • Molecular FormulaC27H35NO4
  • Average mass437.571 Da
  • Monoisotopic mass437.256622 Da
  • ChemSpider ID43356

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(±)-(6S,6aR,9R,10aR)-5,6,6a,7,8,9,10,10a-Octahydro-6-methyl-3-(1-methyl-4-phenylbutoxy)-1,9-phenanthridinediol 1-Acetate
(±)-5,6,6ab,7,8,9a,10,10aa-octahydro-6-methyl-3-(1-methyl-4-phenylbutoxy)-1,9-phenanthridinediol 1-Acetate
(6S,6aR,9R,10aR)-9-Hydroxy-6-methyl-3-[(5-phenyl-2-pentanyl)oxy]-5,6,6a,7,8,9,10,10a-octahydro-1-phenanthridinyl acetate [ACD/IUPAC Name]
(6S,6aR,9R,10aR)-9-Hydroxy-6-methyl-3-[(5-phenyl-2-pentanyl)oxy]-5,6,6a,7,8,9,10,10a-octahydro-1-phenanthridinyl-acetat [German] [ACD/IUPAC Name]
(6S,6aR,9R,10aR)-9-Hydroxy-6-methyl-3-[(5-phenylpentan-2-yl)oxy]-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl acetate
1,9-Phenanthridinediol, 5,6,6a,7,8,9,10,10a-octahydro-6-methyl-3-(1-methyl-4-phenylbutoxy)-, 1-acetate, (6S,6aR,9R,10aR)- [ACD/Index Name]
65511-41-3 [RN]
65511-42-4 [RN]
9KB5WI7MQ6
Acétate de (6S,6aR,9R,10aR)-9-hydroxy-6-méthyl-3-[(5-phényl-2-pentanyl)oxy]-5,6,6a,7,8,9,10,10a-octahydro-1-phénanthridinyle [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4723 [DBID]
MCV 4161 [DBID]
NIH 9513 [DBID]
NIH 9596 [DBID]
UM 1159 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 591.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 311.7±30.1 °C
Index of Refraction: 1.557
Molar Refractivity: 125.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 5.73
ACD/BCF (pH 5.5): 12896.62
ACD/KOC (pH 5.5): 29496.98
ACD/LogD (pH 7.4): 5.78
ACD/BCF (pH 7.4): 14434.09
ACD/KOC (pH 7.4): 33013.46
Polar Surface Area: 68 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 390.0±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) =  6.07
    Log Kow (Exper. database match) =  5.70
       Exper. Ref:  Sangster (1993)
    Log Kow (Exper. database match) =  5.74
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-014  (Modified Grain method)
    Subcooled liquid VP: 7.54E-012 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):  0.02236
       log Kow used: 5.74 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04578 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.094E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (exp database)
  Log Kaw used:  -11.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0077
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2116  (months      )
   Biowin4 (Primary Survey Model) :   3.4114  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0907
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2064
 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):  1.01E-009 Pa (7.54E-012 mm Hg)
  Log Koa (Koawin est  ): 17.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98E+003 
       Octanol/air (Koa) model:  1.03E+005 
   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 = 262.2960 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.360 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.756E+004
      Log Koc:  4.440 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.545E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.257  days   
  Kb Half-Life at pH 7:     122.569  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.720 (BCF = 5246)
       log Kow used: 5.74 (expkow database)

 Volatilization from Water:
    Henry LC:  3.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.827E+010  hours   (1.595E+009 days)
    Half-Life from Model Lake : 4.175E+011  hours   (1.74E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       0.00738         0.979        1000       
   Water     3.65            1.44e+003    1000       
   Soil      48.1            2.88e+003    1000       
   Sediment  48.2            1.3e+004     0          
     Persistence Time: 3.87e+003 hr

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