ChemSpider 2D Image | (8beta)-N,N-Diethyl-2-iodo-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide | C21H26IN3O

(8β)-N,N-Diethyl-2-iodo-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide

  • Molecular FormulaC21H26IN3O
  • Average mass463.355 Da
  • Monoisotopic mass463.112061 Da
  • ChemSpider ID112233
  • 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-1,6-dimethyl-9,10-didehydroergolin-8-carboxamid [German] [ACD/IUPAC Name]
(8β)-N,N-Diethyl-2-iodo-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide [ACD/IUPAC Name]
(8β)-N,N-Diéthyl-2-iodo-1,6-diméthyl-9,10-didéhydroergoline-8-carboxamide [French] [ACD/IUPAC Name]
Ergoline-8-carboxamide, 9,10-didehydro-N,N-diethyl-2-iodo-1,6-dimethyl-, (8β)- [ACD/Index Name]
2-I-Mil
97165-34-9 [RN]
Ergoline-8-carboxamide, 9,10-didehydro-N,N-diethyl-2-(iodo-125I)-1,6-dimethyl-, (8β)-
N(1)-Methyl-2-iodo-lysergic acid diethylamide
N-Methyl-2-iodo-lsd

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

Density: 1.5±0.1 g/cm3
Boiling Point: 592.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 312.2±30.1 °C
Index of Refraction: 1.682
Molar Refractivity: 113.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 72.33
ACD/KOC (pH 5.5): 358.07
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 827.03
ACD/KOC (pH 7.4): 4094.09
Polar Surface Area: 28 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 47.1±7.0 dyne/cm
Molar Volume: 300.3±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-010  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  0.6527
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  581.16 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 :   3.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.962E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -12.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3266
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6114  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8086  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5198
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6030
 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):  2.91E-006 Pa (2.18E-008 mm Hg)
  Log Koa (Koawin est  ): 16.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03 
       Octanol/air (Koa) model:  1.19E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       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): 0.981 (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 = 2.252 (BCF = 178.6)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.707E+011  hours   (1.544E+010 days)
    Half-Life from Model Lake : 4.044E+012  hours   (1.685E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       3.4e-007        0.511        1000       
   Water     4.24            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.15            3.89e+004    0          
     Persistence Time: 7.96e+003 hr




                    

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