ChemSpider 2D Image | romergoline | C20H22N4O2

romergoline

  • Molecular FormulaC20H22N4O2
  • Average mass350.414 Da
  • Monoisotopic mass350.174286 Da
  • ChemSpider ID59307

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

107052-56-2 [RN]
2,6-Piperazinedione, 4-[[(8β)-9,10-didehydro-6-methylergolin-8-yl]methyl]- [ACD/Index Name]
4-(((8b)-9,10-Didehydro-6-methylergolin-8-yl)methyl)-2,6-piperazinedione
4-((9,10-Didehydro-6-methylergolin-8b-yl)methyl)-2,6-piperazinedione
4-{[(8β)-6-Methyl-9,10-didehydroergolin-8-yl]methyl}-2,6-piperazindion [German] [ACD/IUPAC Name]
4-{[(8β)-6-Methyl-9,10-didehydroergolin-8-yl]methyl}-2,6-piperazinedione [ACD/IUPAC Name]
4-{[(8β)-6-Méthyl-9,10-didéhydroergolin-8-yl]méthyl}-2,6-pipérazinedione [French] [ACD/IUPAC Name]
4-{[(8β)-6-Methyl-9,10-didehydroergolin-8-yl]methyl}piperazine-2,6-dione
I4880ZI08R
romergolina [Spanish] [INN]
More...

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

6859 [DBID]
FCE 23884 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 629.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 334.6±31.5 °C
Index of Refraction: 1.716
Molar Refractivity: 99.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): -1.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.97
Polar Surface Area: 68 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 71.4±5.0 dyne/cm
Molar Volume: 251.6±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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-015  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  200.7
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26808 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.06E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.858E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -15.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2249
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8403  (months      )
   Biowin4 (Primary Survey Model) :   2.6976  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3828
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2254
 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):  2.73E-010 Pa (2.05E-012 mm Hg)
  Log Koa (Koawin est  ): 15.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+004 
       Octanol/air (Koa) model:  2.05E+003 
   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 = 486.3376 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.835 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    :  8.812E+004
      Log Koc:  4.945 

 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: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  8.06E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.36E+014  hours   (5.666E+012 days)
    Half-Life from Model Lake : 1.483E+015  hours   (6.181E+013 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       8.22e-005       0.195        1000       
   Water     47.6            1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  0.0951          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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