(2R,4aS,4bR,6aS,6bR,7R,8aR,12aS,13aR,15aS)-9-Isopropylidene-N,N,4a,6a,7-pentamethyl-2,3,4,4a,4b,5,6,6a,6b,7,8,8a,9,10,11,12a,13,13a,15,15a-icosahydro-1H-naphtho[2',1':4,5]indeno[2,1-e]indolizin-2-amin e

Molecular FormulaC₃₁H₅₀N₂
Average mass450.742 Da
Monoisotopic mass450.397400 Da
ChemSpider ID9926021

- 10 of 10 defined stereocentres

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Names and Synonyms

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

(2R,4aS,4bR,6aS,6bR,7R,8aR,12aS,13aR,15aS)-9-Isopropylidene-N,N,4a,6a,7-pentamethyl-2,3,4,4a,4b,5,6,6a,6b,7,8,8a,9,10,11,12a,13,13a,15,15a-icosahydro-1H-naphtho[2',1':4,5]indeno[2,1-e]indolizin-2-amin e [ACD/IUPAC Name]

(2R,4aS,4bR,6aS,6bR,7R,8aR,12aS,13aR,15aS)-9-Isopropylidène-N,N,4a,6a,7-pentaméthyl-2,3,4,4a,4b,5,6,6a,6b,7,8,8a,9,10,11,12a,13,13a,15,15a-icosahydro-1H-naphto[2',1':4,5]indéno[2,1-e]indolizin-2-amine [French] [ACD/IUPAC Name]

(2R,4aS,4bR,6aS,6bR,7R,8aR,12aS,13aR,15aS)-9-Isopropyliden-N,N,4a,6a,7-pentamethyl-2,3,4,4a,4b,5,6,6a,6b,7,8,8a,9,10,11,12a,13,13a,15,15a-icosahydro-1H-naphtho[2',1':4,5]indeno[2,1-e]indolizin-2-amin [German] [ACD/IUPAC Name]

1H-Naphth[2',1':4,5]indeno[2,1-e]indolizin-2-amine, 2,3,4,4a,4b,5,6,6a,6b,7,8,8a,9,10,11,12a,13,13a,15,15a-eicosahydro-N,N,4a,6a,7-pentamethyl-9-(1-methylethylidene)-, (2R,4aS,4bR,6aS,6bR,7R,8aR,12aS, 13aR,15aS)- [ACD/Index Name]

(2R,4aS,4bR,6aS,6bR,7R,8aR,12aS,13aR,15aS)-N,N,4a,6a,7-pentamethyl-9-(propan-2-ylidene)-2,3,4,4a,4b,5,6,6a,6b,7,8,8a,9,10,11,12a,13,13a,15,15a-icosahydro-1H-naphtho[2',1':4,5]indeno[2,1-e]indolizin-2-amine

1H-naphth[2',1':4,5]indeno[2,1-e]indolizin-2-amine, 2,3,4,4a,4b,5,6,6a,6b,7,8,8a,9,10,11,12a,13,13a,15,15a-eicosahydro-N,N,4a,6a,7-pentamethyl-9-(1-methylethylidene)-, (2R,4aS,4bR,6aS,6bR,7R,8aR,12aS,13aR,15aS)-

https://www.ebi.ac.uk/chembl/compound_reportcard/CHEMBL468873/

Plakinamine I

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.1±0.1 g/cm³
Boiling Point:	531.9±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization:	80.7±3.0 kJ/mol
Flash Point:	234.7±17.9 °C
Index of Refraction:	1.569
Molar Refractivity:	140.1±0.4 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	1

ACD/LogP:	8.49
ACD/LogD (pH 5.5):	4.04
ACD/BCF (pH 5.5):	71.66
ACD/KOC (pH 5.5):	50.66
ACD/LogD (pH 7.4):	4.36
ACD/BCF (pH 7.4):	151.59
ACD/KOC (pH 7.4):	107.16
Polar Surface Area:	6 Å²
Polarizability:	55.5±0.5 10^-24cm³
Surface Tension:	42.0±5.0 dyne/cm
Molar Volume:	427.3±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) =  8.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-009  (Modified Grain method)
    Subcooled liquid VP: 9.64E-008 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):  0.0003774
       log Kow used: 8.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027119 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.027E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.90  (KowWin est)
  Log Kaw used:  -4.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2454
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2692  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3145  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3574
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4971
 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):  1.29E-005 Pa (9.64E-008 mm Hg)
  Log Koa (Koawin est  ): 13.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.233 
       Octanol/air (Koa) model:  17.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.894 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 362.9446 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.218 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.000000 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.124 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.165E+007
      Log Koc:  7.500 

 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 = 2.209 (BCF = 161.6)
       log Kow used: 8.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4640  hours   (193.3 days)
    Half-Life from Model Lake :  5.08E+004  hours   (2117 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.000612        0.136        1000       
   Water     0.752           4.32e+003    1000       
   Soil      39.2            8.64e+003    1000       
   Sediment  60              3.89e+004    0          
     Persistence Time: 1.06e+004 hr

Click to predict properties on the Chemicalize site

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(2R,4aS,4bR,6aS,6bR,7R,8aR,12aS,13aR,15aS)-9-Isopropylidene-N,N,4a,6a,7-pentamethyl-2,3,4,4a,4b,5,6,6a,6b,7,8,8a,9,10,11,12a,13,13a,15,15a-icosahydro-1H-naphtho[2',1':4,5]indeno[2,1-e]indolizin-2-amin e

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