ChemSpider 2D Image | Lysergic Acid | C16H16N2O2

Lysergic Acid

  • Molecular FormulaC16H16N2O2
  • Average mass268.310 Da
  • Monoisotopic mass268.121185 Da
  • ChemSpider ID6461
  • defined stereocentres - 2 of 2 defined stereocentres


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

(8β)-6-Methyl-9,10-didehydroergolin-8-carbonsäure [German] [ACD/IUPAC Name]
(8β)-6-Methyl-9,10-didehydroergoline-8-carboxylic acid [ACD/IUPAC Name]
201-431-9 [EINECS]
82-58-6 [RN]
Acide (8β)-6-méthyl-9,10-didéhydroergoline-8-carboxylique [French] [ACD/IUPAC Name]
Ergoline-8-carboxylic acid, 9,10-didehydro-6-methyl-, (8β)- [ACD/Index Name]
Ergoline-8-carboxylic acid, 9,10-didehydro-6-methyl-, (8β)-
Lysergic Acid [Wiki]
(8R)-9,10-didehydro-6-methylergoline-8-carboxylic acid
(8β)-9,10-didehydro-6-methylergoline-8-carboxylic acid
More...

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

DEA No. 7300 [DBID]
ZINC00897016 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 536.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 278.1±30.1 °C
Index of Refraction: 1.726
Molar Refractivity: 76.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): -0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.38
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.28
Polar Surface Area: 56 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 71.1±5.0 dyne/cm
Molar Volume: 192.1±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) =  -1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-010  (Modified Grain method)
    MP  (exp database):  240 deg C
    Subcooled liquid VP: 6.34E-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):  174
       log Kow used: -1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1194 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.83E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.087E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.35  (KowWin est)
  Log Kaw used:  -13.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5419
   Biowin2 (Non-Linear Model)     :   0.1414
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6412  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4897  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0386
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7497
 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):  8.45E-006 Pa (6.34E-008 mm Hg)
  Log Koa (Koawin est  ): 12.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.355 
       Octanol/air (Koa) model:  0.303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 390.4990 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.721 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): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4262
      Log Koc:  3.630 

 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: -1.35 (estimated)

 Volatilization from Water:
    Henry LC:  8.83E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.086E+012  hours   (4.526E+010 days)
    Half-Life from Model Lake : 1.185E+013  hours   (4.937E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.58e-008       0.211        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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