ChemSpider 2D Image | (6aR,12bS)-3-Methyl-6-propyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol | C21H25NO2

(6aR,12bS)-3-Methyl-6-propyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol

  • Molecular FormulaC21H25NO2
  • Average mass323.429 Da
  • Monoisotopic mass323.188538 Da
  • ChemSpider ID8624300

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6aR,12bS)-3-Methyl-6-propyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridin-10,11-diol [German] [ACD/IUPAC Name]
(6aR,12bS)-3-Methyl-6-propyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol [ACD/IUPAC Name]
(6aR,12bS)-3-Méthyl-6-propyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phénanthridine-10,11-diol [French] [ACD/IUPAC Name]
Benzo[a]phenanthridine-10,11-diol, 5,6,6a,7,8,12b-hexahydro-3-methyl-6-propyl-, (6aR,12bS)- [ACD/Index Name]
(6aR,12bS)-3-Methyl-6-propyl-5,6,6a,7,8,12b-hexahydro-benzo[a]phenanthridine-10,11-diol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL318338/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 497.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 258.1±27.4 °C
Index of Refraction: 1.615
Molar Refractivity: 96.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 3.42
ACD/KOC (pH 5.5): 15.37
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 164.03
ACD/KOC (pH 7.4): 737.53
Polar Surface Area: 44 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 276.3±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-010  (Modified Grain method)
    Subcooled liquid VP: 7.31E-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):  62.98
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.241 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.041E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -13.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7839
   Biowin2 (Non-Linear Model)     :   0.4357
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1178  (months      )
   Biowin4 (Primary Survey Model) :   2.9669  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1137
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2449
 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):  9.75E-007 Pa (7.31E-009 mm Hg)
  Log Koa (Koawin est  ): 17.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.08 
       Octanol/air (Koa) model:  9.12E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.1727 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.558E+006
      Log Koc:  6.408 

 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 = 2.672 (BCF = 470)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.664E+011  hours   (2.777E+010 days)
    Half-Life from Model Lake :  7.27E+012  hours   (3.029E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       1.13e-006       1.26         1000       
   Water     7.92            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  5.91            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

Click to predict properties on the Chemicalize site


Advertisement