ChemSpider 2D Image | (8beta)-N-[(2S)-2-Hexanyl]-6-methyl-9,10-didehydroergoline-8-carboxamide | C22H29N3O

(8β)-N-[(2S)-2-Hexanyl]-6-methyl-9,10-didehydroergoline-8-carboxamide

  • Molecular FormulaC22H29N3O
  • Average mass351.485 Da
  • Monoisotopic mass351.231049 Da
  • ChemSpider ID8264849

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(8β)-N-[(2S)-2-Hexanyl]-6-methyl-9,10-didehydroergolin-8-carboxamid [German] [ACD/IUPAC Name]
(8β)-N-[(2S)-2-Hexanyl]-6-methyl-9,10-didehydroergoline-8-carboxamide [ACD/IUPAC Name]
(8β)-N-[(2S)-2-Hexanyl]-6-méthyl-9,10-didéhydroergoline-8-carboxamide [French] [ACD/IUPAC Name]
Ergoline-8-carboxamide, 9,10-didehydro-6-methyl-N-[(1S)-1-methylpentyl]-, (8β)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 594.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 313.4±30.1 °C
Index of Refraction: 1.626
Molar Refractivity: 106.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 6.19
ACD/KOC (pH 5.5): 37.48
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 234.95
ACD/KOC (pH 7.4): 1422.24
Polar Surface Area: 48 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 300.2±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-011  (Modified Grain method)
    Subcooled liquid VP: 2.62E-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):  0.5296
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.380E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -14.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7482
   Biowin2 (Non-Linear Model)     :   0.7123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3369  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4586  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1650
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0691
 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):  3.49E-007 Pa (2.62E-009 mm Hg)
  Log Koa (Koawin est  ): 17.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59 
       Octanol/air (Koa) model:  1.04E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 432.7640 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.795 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  1.01E+006
      Log Koc:  6.004 

 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 = 1.959 (BCF = 91)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.734E+012  hours   (2.806E+011 days)
    Half-Life from Model Lake : 7.346E+013  hours   (3.061E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       6.3e-007        0.204        1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.752           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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