ChemSpider 2D Image | Pergolide | C19H26N2S

Pergolide

  • Molecular FormulaC19H26N2S
  • Average mass314.488 Da
  • Monoisotopic mass314.181671 Da
  • ChemSpider ID43503
  • defined stereocentres - 3 of 3 defined stereocentres


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Featured data source



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

(6aR,9R,10aR)-9-(Methylthiomethyl)-7-propyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline
(6aR,9R,10aR)-9-[(Methylsulfanyl)methyl]-7-propyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]chinolin
(6aR,9R,10aR)-9-[(méthylsulfanyl)méthyl]-7-propyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoléine
(6aR,9R,10aR)-9-[(methylsulfanyl)methyl]-7-propyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline
(8b)-8-[(Methylthio)methyl]-6-propylergoline
(8β)-8-[(Methylsulfanyl)methyl]-6-propylergolin [German] [ACD/IUPAC Name]
(8β)-8-[(Methylsulfanyl)methyl]-6-propylergoline [ACD/IUPAC Name]
(8β)-8-[(Méthylsulfanyl)méthyl]-6-propylergoline [French] [ACD/IUPAC Name]
(8β)-8-[(methylthio)methyl]-6-propylergoline
8β-[(Methylthio)methyl]-6-propylergoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:63617 [DBID]
C07425 [DBID]
DivK1c_000442 [DBID]
KBio1_000442 [DBID]
KBio2_002127 [DBID]
KBio2_004695 [DBID]
KBio2_007263 [DBID]
KBio3_002656 [DBID]
KBioGR_001409 [DBID]
KBioSS_002127 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 491.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 250.9±25.9 °C
Index of Refraction: 1.614
Molar Refractivity: 97.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 2.49
ACD/KOC (pH 5.5): 10.11
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 75.40
ACD/KOC (pH 7.4): 306.36
Polar Surface Area: 44 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 279.6±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.43E-009  (Modified Grain method)
    MP  (exp database):  207.5 deg C
    Subcooled liquid VP: 6.39E-007 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):  2.93
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63598 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.049E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -9.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5019
   Biowin2 (Non-Linear Model)     :   0.0741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0997  (months      )
   Biowin4 (Primary Survey Model) :   2.9689  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1275
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0659
 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):  8.52E-005 Pa (6.39E-007 mm Hg)
  Log Koa (Koawin est  ): 13.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0352 
       Octanol/air (Koa) model:  10.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.56 
       Mackay model           :  0.738 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 336.8085 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.865 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.649 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.001E+006
      Log Koc:  6.000 

 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 = 2.397 (BCF = 249.7)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.711E+008  hours   (7.127E+006 days)
    Half-Life from Model Lake : 1.866E+009  hours   (7.775E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.000123        0.762        1000       
   Water     8.49            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.67            1.3e+004     0          
     Persistence Time: 2.92e+003 hr




                    

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