ChemSpider 2D Image | (1S,2R,4aS,8aR)-1,2,5,5-Tetramethyl-1-{(3E)-3-methyl-5-[(6Z)-3-methyl-6-(methylimino)-3,6-dihydro-7H-purin-7-yl]-3-penten-1-yl}octahydro-4a(2H)-naphthalenol | C27H43N5O


  • Molecular FormulaC27H43N5O
  • Average mass453.663 Da
  • Monoisotopic mass453.346771 Da
  • ChemSpider ID4948083
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,2R,4aS,8aR)-1,2,5,5-Tétraméthyl-1-{(3E)-3-méthyl-5-[(6Z)-3-méthyl-6-(méthylimino)-3,6-dihydro-7H-purin-7-yl]-3-pentén-1-yl}octahydro-4a(2H)-naphtalénol [French] [ACD/IUPAC Name]
(1S,2R,4aS,8aR)-1,2,5,5-Tetramethyl-1-{(3E)-3-methyl-5-[(6Z)-3-methyl-6-(methylimino)-3,6-dihydro-7H-purin-7-yl]-3-penten-1-yl}octahydro-4a(2H)-naphthalenol [ACD/IUPAC Name]
(1S,2R,4aS,8aR)-1,2,5,5-Tetramethyl-1-{(3E)-3-methyl-5-[(6Z)-3-methyl-6-(methylimino)-3,6-dihydro-7H-purin-7-yl]-3-penten-1-yl}octahydro-4a(2H)-naphthalinol [German] [ACD/IUPAC Name]
4a(2H)-Naphthalenol, 1-[(3E)-5-[(6Z)-3,6-dihydro-3-methyl-6-(methylimino)-7H-purin-7-yl]-3-methyl-3-penten-1-yl]octahydro-1,2,5,5-tetramethyl-, (1S,2R,4aS,8aR)- [ACD/Index Name]
114216-85-2 [RN]
4a(2H)-Naphthalenol, 1-(5-(3,6-dihydro-3-methyl-6-(methylimino)-7H-purin-7-yl)-3-methyl-3-pentenyl)octahydro-1,2,5,5-tetramethyl-, (1α(3E),2β,4aβ)-(+)-
Agelasimine A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 608.9±61.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 322.1±33.2 °C
Index of Refraction: 1.598
Molar Refractivity: 135.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2120.91
ACD/KOC (pH 5.5): 7432.66
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3200.05
ACD/KOC (pH 7.4): 11214.50
Polar Surface Area: 66 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 41.2±7.0 dyne/cm
Molar Volume: 395.8±7.0 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) =  8.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-015  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  8.872e-005
       log Kow used: 8.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015419 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.088E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.43  (KowWin est)
  Log Kaw used:  -9.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0202
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5602  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7329  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1332
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2963
 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):  1.53E-010 Pa (1.15E-012 mm Hg)
  Log Koa (Koawin est  ): 18.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+004 
       Octanol/air (Koa) model:  4.98E+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 = 205.6455 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   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    :  2.355E+005
      Log Koc:  5.372 

 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 = 2.847 (BCF = 702.3)
       log Kow used: 8.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.837E+008  hours   (1.599E+007 days)
    Half-Life from Model Lake : 4.186E+009  hours   (1.744E+008 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       0.00186         0.423        1000       
   Water     0.751           4.32e+003    1000       
   Soil      39.5            8.64e+003    1000       
   Sediment  59.7            3.89e+004    0          
     Persistence Time: 1.07e+004 hr


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