ChemSpider 2D Image | 2-Bromo-LSD | C20H24BrN3O

2-Bromo-LSD

  • Molecular FormulaC20H24BrN3O
  • Average mass402.328 Da
  • Monoisotopic mass401.110260 Da
  • ChemSpider ID9765
  • defined stereocentres - 2 of 2 defined stereocentres


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Featured data source



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

(8b)-2-Bromo-9,10-didehydro-N,N-diethyl-6-methylergoline-8-carboxamide
(8β)-2-Brom-N,N-diethyl-6-methyl-9,10-didehydroergolin-8-carboxamid [German] [ACD/IUPAC Name]
(8β)-2-Bromo-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide [ACD/IUPAC Name]
(8β)-2-Bromo-N,N-diéthyl-6-méthyl-9,10-didéhydroergoline-8-carboxamide [French] [ACD/IUPAC Name]
2-Bromo-LSD [Wiki]
2-Bromo-N,N-diethyl-D-lysergamide
478-84-2 [RN]
bromo-lsd
Bromolysergide
D-2-Bromolysergic acid diethylamide
More...

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

BOL 148 [DBID]
BOL-148 [DBID]
USAF SZ-1 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 580.7±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: 305.0±30.1 °C
Index of Refraction: 1.677
Molar Refractivity: 104.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 16.12
ACD/KOC (pH 5.5): 98.12
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 340.56
ACD/KOC (pH 7.4): 2072.94
Polar Surface Area: 39 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 60.8±5.0 dyne/cm
Molar Volume: 278.8±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-010  (Modified Grain method)
    Subcooled liquid VP: 4.33E-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):  25.46
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7133.2 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 :   2.45E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.006E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -12.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6686
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0544  (months      )
   Biowin4 (Primary Survey Model) :   3.2634  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1238
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9122
 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):  5.77E-006 Pa (4.33E-008 mm Hg)
  Log Koa (Koawin est  ): 15.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.52 
       Octanol/air (Koa) model:  644 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 333.9960 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.057 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): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.191E+004
      Log Koc:  4.913 

 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 = 1.162 (BCF = 14.54)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.793E+011  hours   (1.997E+010 days)
    Half-Life from Model Lake : 5.229E+012  hours   (2.179E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       4.25e-007       0.512        1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.3e+003 hr




                    

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