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ChemSpider 2D Image | 4-Methoxycyclohexyl (8beta)-1-isopropyl-6-methylergoline-8-carboxylate | C26H36N2O3

4-Methoxycyclohexyl (8β)-1-isopropyl-6-methylergoline-8-carboxylate

  • Molecular FormulaC26H36N2O3
  • Average mass424.576 Da
  • Monoisotopic mass424.272583 Da
  • ChemSpider ID54337

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(8β)-1-Isopropyl-6-méthylergoline-8-carboxylate de 4-méthoxycyclohexyle [French] [ACD/IUPAC Name]
4-Methoxycyclohexyl (8β)-1-isopropyl-6-methylergoline-8-carboxylate [ACD/IUPAC Name]
4-Methoxycyclohexyl-(8β)-1-isopropyl-6-methylergolin-8-carboxylat [German] [ACD/IUPAC Name]
Ergoline-8-carboxylic acid, 6-methyl-1-(1-methylethyl)-, 4-methoxycyclohexyl ester, (8β)- [ACD/Index Name]
108674-86-8 [RN]
4-methoxycyclohexyl (2R,4R,7R)-6-methyl-11-(propan-2-yl)-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxylate
sergolexole

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

Density: 1.3±0.1 g/cm3
Boiling Point: 556.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.4±30.1 °C
Index of Refraction: 1.634
Molar Refractivity: 120.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 69.60
ACD/KOC (pH 5.5): 251.10
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 1900.02
ACD/KOC (pH 7.4): 6855.06
Polar Surface Area: 44 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 43.9±7.0 dyne/cm
Molar Volume: 336.6±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-010  (Modified Grain method)
    Subcooled liquid VP: 2.03E-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):  0.1135
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.87704 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.451E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -10.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2763
   Biowin2 (Non-Linear Model)     :   0.0311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9879  (months      )
   Biowin4 (Primary Survey Model) :   3.0293  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2041
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9555
 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):  2.71E-006 Pa (2.03E-008 mm Hg)
  Log Koa (Koawin est  ): 15.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11 
       Octanol/air (Koa) model:  1.01E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 343.0074 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.452 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.269E+005
      Log Koc:  5.630 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.356E-004  L/mol-sec
  Kb Half-Life at pH 8:      50.419  years  
  Kb Half-Life at pH 7:     504.187  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.065 (BCF = 1162)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.606E+009  hours   (1.086E+008 days)
    Half-Life from Model Lake : 2.843E+010  hours   (1.184E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.000117        0.748        1000       
   Water     6.59            1.44e+003    1000       
   Soil      77.6            2.88e+003    1000       
   Sediment  15.8            1.3e+004     0          
     Persistence Time: 3.37e+003 hr

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