ChemSpider 2D Image | N-[(8alpha)-2,6-Dimethylergolin-8-yl]-2,2-dimethylpropanamide | C21H29N3O

N-[(8α)-2,6-Dimethylergolin-8-yl]-2,2-dimethylpropanamide

  • Molecular FormulaC21H29N3O
  • Average mass339.474 Da
  • Monoisotopic mass339.231049 Da
  • ChemSpider ID131197

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

N-[(8α)-2,6-Dimethylergolin-8-yl]-2,2-dimethylpropanamid [German] [ACD/IUPAC Name]
N-[(8α)-2,6-Dimethylergolin-8-yl]-2,2-dimethylpropanamide [ACD/IUPAC Name]
N-[(8α)-2,6-Diméthylergolin-8-yl]-2,2-diméthylpropanamide [French] [ACD/IUPAC Name]
Propanamide, N-[(8α)-2,6-dimethylergolin-8-yl]-2,2-dimethyl- [ACD/Index Name]
120478-64-0 [RN]
N-((6aR,9S,10aR)-5,7-Dimethyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinolin-9-yl)-2,2-dimethyl-propionamide
N-(2,6-dimethylergoline-8-yl)-2,2-dimethylpropanamide
SDZ 208-911
SDZ-208-911

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

Density: 1.2±0.1 g/cm3
Boiling Point: 566.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 296.2±30.1 °C
Index of Refraction: 1.618
Molar Refractivity: 101.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 2.08
ACD/KOC (pH 5.5): 14.95
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 95.23
ACD/KOC (pH 7.4): 683.45
Polar Surface Area: 48 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 290.8±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.69E-011  (Modified Grain method)
    Subcooled liquid VP: 8.54E-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):  2.075
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.522 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.440E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -14.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5709
   Biowin2 (Non-Linear Model)     :   0.2083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7033  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9163  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1218
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4815
 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):  1.14E-006 Pa (8.54E-009 mm Hg)
  Log Koa (Koawin est  ): 16.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63 
       Octanol/air (Koa) model:  1.99E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 330.0023 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.337 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.67E+005
      Log Koc:  5.565 

 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 = 1.489 (BCF = 30.87)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.161E+012  hours   (2.151E+011 days)
    Half-Life from Model Lake : 5.631E+013  hours   (2.346E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       7.29e-008       0.778        1000       
   Water     8.07            4.32e+003    1000       
   Soil      91.8            8.64e+003    1000       
   Sediment  0.153           3.89e+004    0          
     Persistence Time: 5.98e+003 hr

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