ChemSpider 2D Image | 2377 | C18H23N3O

2377

  • Molecular FormulaC18H23N3O
  • Average mass297.395 Da
  • Monoisotopic mass297.184113 Da
  • ChemSpider ID64269
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

221-207-4 [EINECS]
2377
3031-48-9 [RN]
Acetamide, N-[[(8β)-6-methylergolin-8-yl]methyl]- [ACD/Index Name]
N-{[(8β)-6-Methylergolin-8-yl]methyl}acetamid [German] [ACD/IUPAC Name]
N-{[(8β)-6-Methylergolin-8-yl]methyl}acetamide [ACD/IUPAC Name]
N-{[(8β)-6-Méthylergolin-8-yl]méthyl}acétamide [French] [ACD/IUPAC Name]
O60O0JB93O
(+)-N-Acetyl-9,10-dihydrolysergamine
Acetergamina [Spanish]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 558.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 291.3±27.3 °C
Index of Refraction: 1.613
Molar Refractivity: 88.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 3.63
ACD/KOC (pH 7.4): 48.81
Polar Surface Area: 48 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 254.0±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-010  (Modified Grain method)
    Subcooled liquid VP: 3.31E-008 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):  59.87
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  700.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.281E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -14.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7202
   Biowin2 (Non-Linear Model)     :   0.6006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0832  (months      )
   Biowin4 (Primary Survey Model) :   3.1990  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0488
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6858
 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):  4.41E-006 Pa (3.31E-008 mm Hg)
  Log Koa (Koawin est  ): 15.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.68 
       Octanol/air (Koa) model:  1.5E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 324.6637 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.720 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.292E+004
      Log Koc:  4.968 

 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 = 0.397 (BCF = 2.496)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.349E+012  hours   (3.895E+011 days)
    Half-Life from Model Lake :  1.02E+014  hours   (4.249E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       3.88e-008       0.791        1000       
   Water     36.1            1.44e+003    1000       
   Soil      63.8            2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.45e+003 hr




                    

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