ChemSpider 2D Image | Cortistatin J | C30H34N2O

Cortistatin J

  • Molecular FormulaC30H34N2O
  • Average mass438.604 Da
  • Monoisotopic mass438.267120 Da
  • ChemSpider ID20568975

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(3S,5R,8β,17β)-17-(7-Isochinolinyl)-N,N-dimethyl-5,8-epoxy-9,19-cyclo-9,10-secoandrosta-1,9(11),10-trien-3-amin [German] [ACD/IUPAC Name]
(3S,5R,8β,17β)-17-(7-Isoquinoléinyl)-N,N-diméthyl-5,8-époxy-9,19-cyclo-9,10-sécoandrosta-1,9(11),10-trién-3-amine [French] [ACD/IUPAC Name]
(3S,5R,8β,17β)-17-(7-Isoquinolinyl)-N,N-dimethyl-5,8-epoxy-9,19-cyclo-9,10-secoandrosta-1,9(11),10-trien-3-amine [ACD/IUPAC Name]
(3S,5R,8β,17β)-17-(isoquinolin-7-yl)-N,N-dimethyl-5,8-epoxy-9,19-cyclo-9,10-secoandrosta-1,9(11),10-trien-3-amine
10a,12a-Epoxybenzo[4,5]cyclohept[1,2-e]inden-9-amine, 1,2,3,3a,4,9,10,11,12,12b-decahydro-3-(7-isoquinolinyl)-N,N,3a-trimethyl-, (3S,3aR,9S,10aR,12aS,12bR)- [ACD/Index Name]
944804-62-0 [RN]
Cortistatin J
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL391053/
MFCD18800429 [MDL number]

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

F69CWM0JQX [DBID]
UNII:F69CWM0JQX [DBID]
UNII-F69CWM0JQX [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 648.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 346.2±31.5 °C
Index of Refraction: 1.668
Molar Refractivity: 134.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 2.06
ACD/KOC (pH 5.5): 8.13
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 162.14
ACD/KOC (pH 7.4): 641.23
Polar Surface Area: 25 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 359.6±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) =  7.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-011  (Modified Grain method)
    Subcooled liquid VP: 5.49E-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):  0.01412
       log Kow used: 7.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.092609 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.594E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.15  (KowWin est)
  Log Kaw used:  -10.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5110
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2552  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3883  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2645
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3266
 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):  7.32E-007 Pa (5.49E-009 mm Hg)
  Log Koa (Koawin est  ): 17.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.1 
       Octanol/air (Koa) model:  1.18E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 400.5725 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.225 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.296 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.879E+007
      Log Koc:  7.459 

 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 = 4.609 (BCF = 4.066e+004)
       log Kow used: 7.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.705E+009  hours   (7.106E+007 days)
    Half-Life from Model Lake :  1.86E+010  hours   (7.752E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.90  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  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       0.00015         0.558        1000       
   Water     0.649           4.32e+003    1000       
   Soil      52.5            8.64e+003    1000       
   Sediment  46.9            3.89e+004    0          
     Persistence Time: 1.44e+004 hr

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