ChemSpider 2D Image | [(2R,4R)-2,4-Dimethyl-1-azetidinyl][(8beta)-6-methyl-9,10-didehydroergolin-8-yl]methanone | C21H25N3O

[(2R,4R)-2,4-Dimethyl-1-azetidinyl][(8β)-6-methyl-9,10-didehydroergolin-8-yl]methanone

  • Molecular FormulaC21H25N3O
  • Average mass335.443 Da
  • Monoisotopic mass335.199768 Da
  • ChemSpider ID9296345

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

[(2R,4R)-2,4-Dimethyl-1-azetidinyl][(8β)-6-methyl-9,10-didehydroergolin-8-yl]methanon [German] [ACD/IUPAC Name]
[(2R,4R)-2,4-Dimethyl-1-azetidinyl][(8β)-6-methyl-9,10-didehydroergolin-8-yl]methanone [ACD/IUPAC Name]
[(2R,4R)-2,4-Diméthyl-1-azétidinyl][(8β)-6-méthyl-9,10-didéhydroergolin-8-yl]méthanone [French] [ACD/IUPAC Name]
[(2R,4R)-2,4-dimethylazetidin-1-yl][(8β)-6-methyl-9,10-didehydroergolin-8-yl]methanone
Methanone, [(8β)-9,10-didehydro-6-methylergolin-8-yl][(2R,4R)-2,4-dimethyl-1-azetidinyl]- [ACD/Index Name]
(2,4-Dimethyl-azetidin-1-yl)-(7-methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinolin-9-yl)-methanone
(4R)-4-{[(2R,4R)-2,4-dimethylazetidin-1-yl]carbonyl}-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaene
CHEMBL138989

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

Density: 1.3±0.1 g/cm3
Boiling Point: 565.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 295.6±30.1 °C
Index of Refraction: 1.678
Molar Refractivity: 99.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 3.82
ACD/KOC (pH 5.5): 27.07
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 140.05
ACD/KOC (pH 7.4): 992.74
Polar Surface Area: 39 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 59.2±5.0 dyne/cm
Molar Volume: 264.6±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-010  (Modified Grain method)
    Subcooled liquid VP: 3.99E-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):  4.341
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.96E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.453E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -14.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6474
   Biowin2 (Non-Linear Model)     :   0.3298
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0740  (months      )
   Biowin4 (Primary Survey Model) :   3.2127  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1702
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7046
 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):  5.32E-006 Pa (3.99E-008 mm Hg)
  Log Koa (Koawin est  ): 16.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.564 
       Octanol/air (Koa) model:  2.12E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 434.3800 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.729 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): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.926E+005
      Log Koc:  5.594 

 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 = 1.222 (BCF = 16.68)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  8.96E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.197E+013  hours   (4.987E+011 days)
    Half-Life from Model Lake : 1.306E+014  hours   (5.44E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       1.64e-008       0.203        1000       
   Water     14.7            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.126           1.3e+004     0          
     Persistence Time: 2.37e+003 hr

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