ChemSpider 2D Image | (8beta)-N,N-Diethyl-2-iodo-6-methyl-9,10-didehydroergoline-8-carboxamide | C20H24IN3O

(8β)-N,N-Diethyl-2-iodo-6-methyl-9,10-didehydroergoline-8-carboxamide

  • Molecular FormulaC20H24IN3O
  • Average mass449.328 Da
  • Monoisotopic mass449.096405 Da
  • ChemSpider ID133214

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(8β)-N,N-Diethyl-2-iod-6-methyl-9,10-didehydroergolin-8-carboxamid [German] [ACD/IUPAC Name]
(8β)-N,N-Diethyl-2-iodo-6-methyl-9,10-didehydroergoline-8-carboxamide [ACD/IUPAC Name]
(8β)-N,N-Diéthyl-2-iodo-6-méthyl-9,10-didéhydroergoline-8-carboxamide [French] [ACD/IUPAC Name]
Ergoline-8-carboxamide, 9,10-didehydro-N,N-diethyl-2-iodo-6-methyl-, (8β)- [ACD/Index Name]
2-Iodolysergic acid diethylamide
3712-25-2 [RN]
5-Iodo-7-methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinoline-9-carboxylic acid diethylamide
D-(+)-N1-Ethyl-2-iodolysergic acid diethylamide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL433352/
Iodo-lsd

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

Density: 1.6±0.1 g/cm3
Boiling Point: 592.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 311.9±30.1 °C
Index of Refraction: 1.699
Molar Refractivity: 110.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 16.22
ACD/KOC (pH 5.5): 94.51
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 380.38
ACD/KOC (pH 7.4): 2216.14
Polar Surface Area: 39 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 62.2±5.0 dyne/cm
Molar Volume: 285.4±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-010  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  5.649
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1752.3 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 :   1.55E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.518E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -13.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6923
   Biowin2 (Non-Linear Model)     :   0.1426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9216  (months      )
   Biowin4 (Primary Survey Model) :   3.1602  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3604
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2713
 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):  2.15E-006 Pa (1.61E-008 mm Hg)
  Log Koa (Koawin est  ): 16.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4 
       Octanol/air (Koa) model:  2.68E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       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): 0.986 (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 = 1.487 (BCF = 30.68)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.007E+011  hours   (3.336E+010 days)
    Half-Life from Model Lake : 8.735E+012  hours   (3.64E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       6.47e-007       0.512        1000       
   Water     11.6            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.201           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

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