ChemSpider 2D Image | lergotrile | C17H18ClN3

lergotrile

  • Molecular FormulaC17H18ClN3
  • Average mass299.798 Da
  • Monoisotopic mass299.118927 Da
  • ChemSpider ID5293644

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

[(8β)-2-Chlor-6-methylergolin-8-yl]acetonitril [German] [ACD/IUPAC Name]
[(8β)-2-Chloro-6-methylergolin-8-yl]acetonitrile [ACD/IUPAC Name]
[(8β)-2-Chloro-6-méthylergolin-8-yl]acétonitrile [French] [ACD/IUPAC Name]
2-Chloro-6-methylergoline-8b-acetonitrile
2-Chloro-6-methylergoline-8β-acetonitrile
36945-03-6 [RN]
Acetonitrile, 2-[(8β)-2-chloro-6-methylergolin-8-yl]- [ACD/Index Name]
Ergoline-8-acetonitrile, 2-chloro-6-methyl-, (8β)-
lergotrile
((8S,10R,10aR)-5-Chloro-7-methyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinolin-9-yl)-acetonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LY 79907 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 528.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.1±30.1 °C
Index of Refraction: 1.637
Molar Refractivity: 85.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 2.30
ACD/KOC (pH 5.5): 17.49
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 94.33
ACD/KOC (pH 7.4): 718.36
Polar Surface Area: 43 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 236.9±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-008  (Modified Grain method)
    Subcooled liquid VP: 1.67E-006 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):  1536
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  246.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.071E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4161
   Biowin2 (Non-Linear Model)     :   0.1181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8165  (months      )
   Biowin4 (Primary Survey Model) :   2.7845  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2008
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2336
 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):  0.000223 Pa (1.67E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.327 
       Mackay model           :  0.519 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.3765 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.162662 E-17 cm3/molecule-sec
      Half-Life =     7.045 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8826
      Log Koc:  3.946 

 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 = 0.785 (BCF = 6.094)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 9.466E+007  hours   (3.944E+006 days)
    Half-Life from Model Lake : 1.033E+009  hours   (4.303E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.000131        1.13         1000       
   Water     24.7            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  0.0901          1.3e+004     0          
     Persistence Time: 1.83e+003 hr

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