ChemSpider 2D Image | asmarine J | C25H37N5

asmarine J

  • Molecular FormulaC25H37N5
  • Average mass407.595 Da
  • Monoisotopic mass407.304901 Da
  • ChemSpider ID9570590

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(9S)-9-Méthyl-9-{2-[(1aS,4aR,5S,6S,8aS)-1a,5,6-triméthyldécahydrocyclopropa[d]naphtalén-5-yl]éthyl}-7,8,9,10-tétrahydro[1,4]diazépino[1,2,3-gh]purine [French] [ACD/IUPAC Name]
(9S)-9-Methyl-9-{2-[(1aS,4aR,5S,6S,8aS)-1a,5,6-trimethyldecahydrocyclopropa[d]naphthalen-5-yl]ethyl}-7,8,9,10-tetrahydro[1,4]diazepino[1,2,3-gh]purine [ACD/IUPAC Name]
(9S)-9-Methyl-9-{2-[(1aS,4aR,5S,6S,8aS)-1a,5,6-trimethyldecahydrocyclopropa[d]naphthalin-5-yl]ethyl}-7,8,9,10-tetrahydro[1,4]diazepino[1,2,3-gh]purin [German] [ACD/IUPAC Name]
[1,4]Diazepino[1,2,3-gh]purine, 9-[2-[(1aS,4aR,5S,6S,8aS)-decahydro-1a,5,6-trimethylcyclopropa[d]naphthalen-5-yl]ethyl]-7,8,9,10-tetrahydro-9-methyl-, (9S)- [ACD/Index Name]
asmarine J
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL491784/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 562.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 293.8±27.9 °C
Index of Refraction: 1.698
Molar Refractivity: 120.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.52
ACD/LogD (pH 5.5): 5.89
ACD/BCF (pH 5.5): 9830.11
ACD/KOC (pH 5.5): 12536.70
ACD/LogD (pH 7.4): 6.89
ACD/BCF (pH 7.4): 99326.38
ACD/KOC (pH 7.4): 126674.52
Polar Surface Area: 56 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 311.3±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) =  7.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.33E-012  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  0.0002101
       log Kow used: 7.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28121 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.382E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.03  (KowWin est)
  Log Kaw used:  -9.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4160
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3150  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5375  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0881
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1170
 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):  2.27E-007 Pa (1.7E-009 mm Hg)
  Log Koa (Koawin est  ): 16.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.2 
       Octanol/air (Koa) model:  3.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.0443 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.466E+006
      Log Koc:  6.166 

 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 = 4.764 (BCF = 5.813e+004)
       log Kow used: 7.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.794E+007  hours   (2.414E+006 days)
    Half-Life from Model Lake : 6.321E+008  hours   (2.634E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.86  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.00383         1.2          1000       
   Water     0.787           4.32e+003    1000       
   Soil      44              8.64e+003    1000       
   Sediment  55.2            3.89e+004    0          
     Persistence Time: 1.14e+004 hr

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