ChemSpider 2D Image | 1-METHYL-2-BROMOLYSERGIC ACID DIETHYLAMIDE | C21H26BrN3O

1-METHYL-2-BROMOLYSERGIC ACID DIETHYLAMIDE

  • Molecular FormulaC21H26BrN3O
  • Average mass416.355 Da
  • Monoisotopic mass415.125916 Da
  • ChemSpider ID149365

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(8β)-2-Brom-N,N-diethyl-1,6-dimethyl-9,10-didehydroergolin-8-carboxamid [German] [ACD/IUPAC Name]
(8β)-2-Bromo-N,N-diethyl-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide [ACD/IUPAC Name]
(8β)-2-Bromo-N,N-diéthyl-1,6-diméthyl-9,10-didéhydroergoline-8-carboxamide [French] [ACD/IUPAC Name]
1-METHYL-2-BROMOLYSERGIC ACID DIETHYLAMIDE
50484-98-5 [RN]
Ergoline-8-carboxamide, 2-bromo-9,10-didehydro-N,N-diethyl-1,6-dimethyl-, (8β)- [ACD/Index Name]
1-Methyl-2-bromlysergic acid diethylamide
4-25-00-00974 [Beilstein]
4-25-00-00974 (Beilstein Handbook Reference) [Beilstein]
Ergoline-8-β-carboxamide, 2-bromo-9,10-didehydro-N,N-diethyl-1,6-dimethyl-
More...

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

40H37184BJ [DBID]
BRN 0048147 [DBID]
MBL-61 [DBID]
UNII:40H37184BJ [DBID]
UNII-40H37184BJ [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 581.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.3±30.1 °C
Index of Refraction: 1.657
Molar Refractivity: 108.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 63.61
ACD/KOC (pH 5.5): 341.46
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 635.48
ACD/KOC (pH 7.4): 3411.16
Polar Surface Area: 28 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 45.7±7.0 dyne/cm
Molar Volume: 295.2±7.0 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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-010  (Modified Grain method)
    Subcooled liquid VP: 5.84E-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):  2.953
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2374.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.293E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -12.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3028
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7442  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9118  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2833
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2439
 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):  7.79E-006 Pa (5.84E-008 mm Hg)
  Log Koa (Koawin est  ): 16.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.385 
       Octanol/air (Koa) model:  2.86E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 335.2608 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.971 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    17.923750 E-17 cm3/molecule-sec
      Half-Life =     0.064 Days (at 7E11 mol/cm3)
      Half-Life =      1.534 Hrs
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.039E+005
      Log Koc:  5.016 

 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 = 1.927 (BCF = 84.62)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.216E+011  hours   (9.235E+009 days)
    Half-Life from Model Lake : 2.418E+012  hours   (1.007E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       2.14e-007       0.511        1000       
   Water     5.04            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.427           3.89e+004    0          
     Persistence Time: 7.44e+003 hr

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