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Search term: OWWFXCRBYSQOCJ (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (4R,5R,9R,10R,13R,14R,17R)-17-[(2R)-1-(3-Isopropyl-1-methyl-2-pyrrolidinyl)-2-propanyl]-10,13-dimethyl-4,5,6,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-amine (non-preferred na me) | C30H50N2

(4R,5R,9R,10R,13R,14R,17R)-17-[(2R)-1-(3-Isopropyl-1-methyl-2-pyrrolidinyl)-2-propanyl]-10,13-dimethyl-4,5,6,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-amine (non-preferred na me)

  • Molecular FormulaC30H50N2
  • Average mass438.731 Da
  • Monoisotopic mass438.397400 Da
  • ChemSpider ID9468537

  • defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(4R,5R,9R,10R,13R,14R,17R)-17-[(2R)-1-(3-Isopropyl-1-methyl-2-pyrrolidinyl)-2-propanyl]-10,13-dimethyl-4,5,6,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-amin (non-preferred nam e) [German] [ACD/IUPAC Name]
(4R,5R,9R,10R,13R,14R,17R)-17-[(2R)-1-(3-Isopropyl-1-methyl-2-pyrrolidinyl)-2-propanyl]-10,13-dimethyl-4,5,6,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-amine (non-preferred na me) [ACD/IUPAC Name]
(4R,5R,9R,10R,13R,14R,17R)-17-[(2R)-1-(3-Isopropyl-1-méthyl-2-pyrrolidinyl)-2-propanyl]-10,13-diméthyl-4,5,6,9,10,11,12,13,14,15,16,17-dodécahydro-1H-cyclopenta[a]phénanthrén-4-amine (non-preferred na me) [French] [ACD/IUPAC Name]
(4R,5R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-{(2R)-1-[1-methyl-3-(propan-2-yl)pyrrolidin-2-yl]propan-2-yl}-4,5,6,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-amine (non-preferred name)
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL462453/
Plakinamine J

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

Density: 1.0±0.1 g/cm3
Boiling Point: 517.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 262.2±25.2 °C
Index of Refraction: 1.556
Molar Refractivity: 137.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.08
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 10.22
ACD/KOC (pH 5.5): 12.56
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 11.11
ACD/KOC (pH 7.4): 13.65
Polar Surface Area: 29 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 41.5±5.0 dyne/cm
Molar Volume: 428.1±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) =  7.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-009  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  0.002873
       log Kow used: 7.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.080774 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.396E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.96  (KowWin est)
  Log Kaw used:  -5.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1194
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5750  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6631  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2954
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4176
 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):  1.61E-005 Pa (1.21E-007 mm Hg)
  Log Koa (Koawin est  ): 13.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.186 
       Octanol/air (Koa) model:  4.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.87 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 306.5154 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.125 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.000000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.194 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.548E+008
      Log Koc:  8.190 

 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 = 3.501 (BCF = 3172)
       log Kow used: 7.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.022E+004  hours   (425.9 days)
    Half-Life from Model Lake : 1.117E+005  hours   (4654 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00128         0.287        1000       
   Water     0.76            4.32e+003    1000       
   Soil      39.5            8.64e+003    1000       
   Sediment  59.8            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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