ChemSpider 2D Image | Cianergoline | C19H22N4O

Cianergoline

  • Molecular FormulaC19H22N4O
  • Average mass322.404 Da
  • Monoisotopic mass322.179352 Da
  • ChemSpider ID64282

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(a-R,S)-a-Cyano-6-methylergoline-8b-propionamide
2-Cyan-3-[(8β)-6-methylergolin-8-yl]propanamid [German] [ACD/IUPAC Name]
2-cyano-3-(6-methylergolin-8b-yl)propionamide
2-Cyano-3-[(8β)-6-methylergolin-8-yl]propanamide [ACD/IUPAC Name]
2-Cyano-3-[(8β)-6-méthylergolin-8-yl]propanamide [French] [ACD/IUPAC Name]
74627-35-3 [RN]
Cianergoline [INN]
Propanamide, 2-cyano-3-[(8β)-6-methylergolin-8-yl]- [ACD/Index Name]
UNII:6337Z9RO7D
(α-RS)-α-Cyano-6-methylergoline-8β-propionamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 612.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 324.2±31.5 °C
Index of Refraction: 1.636
Molar Refractivity: 92.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.17
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 86 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 259.1±3.0 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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.91E-012  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  15.55
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2040 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.885E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -17.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0153
   Biowin2 (Non-Linear Model)     :   0.9910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9456  (months      )
   Biowin4 (Primary Survey Model) :   3.0977  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1027
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7721
 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):  1.77E-007 Pa (1.33E-009 mm Hg)
  Log Koa (Koawin est  ): 19.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.9 
       Octanol/air (Koa) model:  9.48E+006 
   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 = 321.1720 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.978 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.489E+004
      Log Koc:  4.874 

 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 = 0.554 (BCF = 3.579)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.894E+016  hours   (1.622E+015 days)
    Half-Life from Model Lake : 4.248E+017  hours   (1.77E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       2.45e-010       0.799        1000       
   Water     31.7            1.44e+003    1000       
   Soil      68.2            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.58e+003 hr

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