ChemSpider 2D Image | O-2050 | C23H31NO4S

O-2050

  • Molecular FormulaC23H31NO4S
  • Average mass417.561 Da
  • Monoisotopic mass417.197388 Da
  • ChemSpider ID17260023
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

Methanesulfonamide, N-[6-[(6aR,10aR)-6a,7,10,10a-tetrahydro-1-hydroxy-6,6,9-trimethyl-6H-dibenzo[b,d]pyran-3-yl]-4-hexyn-1-yl]- [ACD/Index Name]
N-[6-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c][1]benzopyran-3-yl]hex-4-ynyl]methanesulfonamide
N-{6-[(6aR,10aR)-1-Hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]-4-hexin-1-yl}methansulfonamid [German] [ACD/IUPAC Name]
N-{6-[(6aR,10aR)-1-Hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]-4-hexyn-1-yl}methanesulfonamide [ACD/IUPAC Name]
N-{6-[(6aR,10aR)-1-Hydroxy-6,6,9-triméthyl-6a,7,10,10a-tétrahydro-6H-benzo[c]chromén-3-yl]-4-hexyn-1-yl}méthanesulfonamide [French] [ACD/IUPAC Name]
N-{6-[(6aR,10aR)-1-Hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]hex-4-yn-1-yl}methanesulfonamide
O-2050 [Wiki]
(6aR,10aR)-3-(1-Methanesulfonylamino-4-hexyn-6-yl)-6a,7,10,10a-tetrahydro-6,6,9-trimethyl-6H-dibenzo[b,d]pyran
[851320-29-1]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Sold under license from VCU-IPF Tocris Bioscience 1655
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1655
      Cannabinoid Receptors Tocris Bioscience 1655
      CB1 Receptors Tocris Bioscience 1655
      Originally defined as a high affinity cannabinoid CB1 receptor silent antagonist. Acts as a partial agonist in inhibiting forksolin-induced cyclic AMP stimulation (EC50 = 40.4 nM). Decreases food inta ke and stimulates locomotor activity in rodents. Antagonizes effects of CP55,940 (Cat. No. 0949) in vitro. Tocris Bioscience 1655
      Originally defined as a high affinity cannabinoid CB1 receptor silent antagonist. Acts as a partial agonist in inhibiting forksolin-induced cyclic AMP stimulation (EC50 = 40.4 nM). Decreases food intake and stimulates locomotor activity in rodents. Antagonizes effects of CP55,940 (Cat. No. 0949) in vitro. Tocris Bioscience 1655
      Putative CB1 silent antagonist; displays mixed activity at CB receptors Tocris Bioscience 1655

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

Density: 1.2±0.1 g/cm3
Boiling Point: 538.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 279.3±32.9 °C
Index of Refraction: 1.558
Molar Refractivity: 114.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3178.98
ACD/KOC (pH 5.5): 11181.95
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3150.86
ACD/KOC (pH 7.4): 11083.07
Polar Surface Area: 84 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 355.9±3.0 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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-012  (Modified Grain method)
    Subcooled liquid VP: 2.35E-010 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):  0.0776
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1083 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.700E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -10.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7219
   Biowin2 (Non-Linear Model)     :   0.4175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9128  (months      )
   Biowin4 (Primary Survey Model) :   3.0716  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0441
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1478
 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):  3.13E-008 Pa (2.35E-010 mm Hg)
  Log Koa (Koawin est  ): 16.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  95.7 
       Octanol/air (Koa) model:  4.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 345.8740 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.266 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.002998 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.375 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.477E+006
      Log Koc:  6.170 

 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 = 3.869 (BCF = 7389)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.421E+008  hours   (3.925E+007 days)
    Half-Life from Model Lake : 1.028E+010  hours   (4.282E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       0.00362         0.344        1000       
   Water     3.14            1.44e+003    1000       
   Soil      40.8            2.88e+003    1000       
   Sediment  56.1            1.3e+004     0          
     Persistence Time: 3.86e+003 hr




                    

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