ChemSpider 2D Image | N-[(2S)-1-Hydroxy-2-propanyl]-6-methyl-9,10-didehydroergoline-8-carboxamide | C19H23N3O2

N-[(2S)-1-Hydroxy-2-propanyl]-6-methyl-9,10-didehydroergoline-8-carboxamide

  • Molecular FormulaC19H23N3O2
  • Average mass325.405 Da
  • Monoisotopic mass325.179016 Da
  • ChemSpider ID5142777

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

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

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

KBio2_000829 [DBID]
KBio2_003397 [DBID]
KBio2_005965 [DBID]
KBio3_001196 [DBID]
KBioGR_001578 [DBID]
KBioSS_000829 [DBID]
SPBio_000007 [DBID]
Spectrum_000349 [DBID]
Spectrum2_000004 [DBID]
Spectrum3_000418 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 635.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 337.9±31.5 °C
Index of Refraction: 1.678
Molar Refractivity: 93.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.65
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 5.55
ACD/KOC (pH 7.4): 98.22
Polar Surface Area: 68 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 64.1±5.0 dyne/cm
Molar Volume: 249.0±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-013  (Modified Grain method)
    MP  (exp database):  162 deg C
    Subcooled liquid VP: 5.9E-012 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):  245.2
       log Kow used: 0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.034E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -18.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8109
   Biowin2 (Non-Linear Model)     :   0.6344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2562  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3566  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0255
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5910
 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):  7.87E-010 Pa (5.9E-012 mm Hg)
  Log Koa (Koawin est  ): 19.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E+003 
       Octanol/air (Koa) model:  7.8E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 432.7827 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.794 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8979
      Log Koc:  3.953 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.142E+017  hours   (1.726E+016 days)
    Half-Life from Model Lake : 4.518E+018  hours   (1.883E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.12e-009       0.204        1000       
   Water     44.3            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr

Click to predict properties on the Chemicalize site


Advertisement