ChemSpider 2D Image | (8beta)-8-{[(2S)-1-Hydroxy-2-butanyl]carbamoyl}-6-methyl-9,10-didehydroergolin-6-ium | C20H26N3O2

(8β)-8-{[(2S)-1-Hydroxy-2-butanyl]carbamoyl}-6-methyl-9,10-didehydroergolin-6-ium

  • Molecular FormulaC20H26N3O2
  • Average mass340.439 Da
  • Monoisotopic mass340.201965 Da
  • ChemSpider ID5408897

  • Charge - Charge

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(8β)-8-{[(2S)-1-Hydroxy-2-butanyl]carbamoyl}-6-methyl-9,10-didehydroergolin-6-ium [ACD/IUPAC Name]
(8β)-8-{[(2S)-1-Hydroxy-2-butanyl]carbamoyl}-6-methyl-9,10-didehydroergolin-6-ium [German] [ACD/IUPAC Name]
(8β)-8-{[(2S)-1-Hydroxy-2-butanyl]carbamoyl}-6-méthyl-9,10-didéhydroergolin-6-ium [French] [ACD/IUPAC Name]
Ergolin-6-ium, 9,10-didehydro-8-[[[(1S)-1-(hydroxymethyl)propyl]amino]carbonyl]-6-methyl-, (8β)- [ACD/Index Name]
113-42-8 [RN]

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

ZINC03831067 [DBID]

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

Density:
Boiling Point: 638.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 339.9±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.76
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 9.03
ACD/KOC (pH 7.4): 139.09
Polar Surface Area: 70 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.75E-014  (Modified Grain method)
    MP  (exp database):  172 deg C
    Subcooled liquid VP: 2.57E-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):  76.96
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8916.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.498E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -18.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8042
   Biowin2 (Non-Linear Model)     :   0.5871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2252  (months      )
   Biowin4 (Primary Survey Model) :   3.3364  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0178
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5650
 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):  3.43E-010 Pa (2.57E-012 mm Hg)
  Log Koa (Koawin est  ): 19.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E+003 
       Octanol/air (Koa) model:  1.81E+007 
   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 = 436.1817 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.656 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    :  1.735E+004
      Log Koc:  4.239 

 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 = -0.575 (BCF = 0.266)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.182E+017  hours   (1.326E+016 days)
    Half-Life from Model Lake : 3.471E+018  hours   (1.446E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.06e-009       0.203        1000       
   Water     43.1            1.44e+003    1000       
   Soil      56.8            2.88e+003    1000       
   Sediment  0.0924          1.3e+004     0          
     Persistence Time: 1.29e+003 hr

Click to predict properties on the Chemicalize site


Advertisement