ChemSpider 2D Image | asmarine G | C26H39N5O

asmarine G

  • Molecular FormulaC26H39N5O
  • Average mass437.621 Da
  • Monoisotopic mass437.315460 Da
  • ChemSpider ID556863

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(9S)-10-Methoxy-9-methyl-9-{2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylendecahydro-1-naphthalinyl]ethyl}-7,8,9,10-tetrahydro[1,4]diazepino[1,2,3-gh]purin [German] [ACD/IUPAC Name]
(9S)-10-Méthoxy-9-méthyl-9-{2-[(1S,2R,4aR,8aR)-1,2,4a-triméthyl-5-méthylènedécahydro-1-naphtalényl]éthyl}-7,8,9,10-tétrahydro[1,4]diazépino[1,2,3-gh]purine [French] [ACD/IUPAC Name]
(9S)-10-Methoxy-9-methyl-9-{2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylenedecahydro-1-naphthalenyl]ethyl}-7,8,9,10-tetrahydro[1,4]diazepino[1,2,3-gh]purine [ACD/IUPAC Name]
(9S)-10-Methoxy-9-methyl-9-{2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylenedecahydronaphthalen-1-yl]ethyl}-7,8,9,10-tetrahydro[1,4]diazepino[1,2,3-gh]purine
[1,4]Diazepino[1,2,3-gh]purine, 9-[2-[(1S,2R,4aR,8aR)-decahydro-1,2,4a-trimethyl-5-methylene-1-naphthalenyl]ethyl]-7,8,9,10-tetrahydro-10-methoxy-9-methyl-, (9S)- [ACD/Index Name]
asmarine G
6-Methoxy-7-methyl-[2-(1,2,4a-trimethyl-5-methylene-decahydro-naphthalen-1-yl)-ethyl]-6,7,8,9-tetrahydro-2,3,5,6,9a-pentaaza-benzo[cd]azulene

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

Density: 1.2±0.1 g/cm3
Boiling Point: 544.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 283.0±32.9 °C
Index of Refraction: 1.630
Molar Refractivity: 128.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.39
ACD/LogD (pH 5.5): 6.12
ACD/BCF (pH 5.5): 26214.89
ACD/KOC (pH 5.5): 50584.24
ACD/LogD (pH 7.4): 6.12
ACD/BCF (pH 7.4): 26291.89
ACD/KOC (pH 7.4): 50732.80
Polar Surface Area: 56 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 44.0±7.0 dyne/cm
Molar Volume: 361.3±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) =  7.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-012  (Modified Grain method)
    Subcooled liquid VP: 9.24E-010 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):  2.208e-005
       log Kow used: 7.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1259 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.155E-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:  -8.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0126
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5957  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7560  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0943
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6116
 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):  1.23E-007 Pa (9.24E-010 mm Hg)
  Log Koa (Koawin est  ): 15.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.4 
       Octanol/air (Koa) model:  2.25E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 270.8277 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.435 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.63E+006
      Log Koc:  6.666 

 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 = 3.496 (BCF = 3134)
       log Kow used: 7.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.04E+006  hours   (2.1E+005 days)
    Half-Life from Model Lake : 5.499E+007  hours   (2.291E+006 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       0.00384         0.912        1000       
   Water     0.752           4.32e+003    1000       
   Soil      40.1            8.64e+003    1000       
   Sediment  59.2            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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