ChemSpider 2D Image | CP 55,940 | C24H40O3

CP 55,940

  • Molecular FormulaC24H40O3
  • Average mass376.573 Da
  • Monoisotopic mass376.297760 Da
  • ChemSpider ID94668

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-[(1R,2R,5R)-5-Hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyl-2-octanyl)phenol [ACD/IUPAC Name]
2-[(1R,2R,5R)-5-Hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyl-2-octanyl)phenol [German] [ACD/IUPAC Name]
2-[(1R,2R,5R)-5-Hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-méthyl-2-octanyl)phénol [French] [ACD/IUPAC Name]
2-[(1r,2r,5r)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol
5-(1,1-Dimethylheptyl)-2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]phenol
5-(1,1-DIMETHYLHEPTYL)-2-[5-HYDROXY-2-(3-HYDROXYPROPYL)CYCLOHEXYL]PHENOL
83002-04-4 [RN]
83003-12-7 [RN]
8YX8JK1BQG
CP 55,940 [Wiki]
More...

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

C1112_SIGMA [DBID]
CP 55940 [DBID]
EU-0100189 [DBID]
Lopac-C-1112 [DBID]
NCGC00015212-01 [DBID]
UN2811 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold for research purposes under agreement from Pfizer Inc. Tocris Bioscience 949

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 949
      Cannabinoid agonist which is considerably more potent than ?9-THC in both behavioral tests and receptor binding assays. Displays high and roughly equal affinity for both central and peripheral cannabi noid receptors (Ki = 0.6 - 5.0 and 0.7 - 2.6 nM at CB1 and CB2 respectively; EC50 values are 0.2, 0.3 and 5 nM at CB1, CB2 and GRP55 respectively). Tocris Bioscience 0949
      Cannabinoid agonist which is considerably more potent than ?9-THC in both behavioral tests and receptor binding assays. Displays high and roughly equal affinity for both central and peripheral cannabinoid receptors (Ki = 0.6 - 5.0 and 0.7 - 2.6 nM at CB1 and CB2 respectively; EC50 values are 0.2, 0.3 and 5 nM at CB1, CB2 and GRP55 respectively). Tocris Bioscience 949
      Cannabinoid agonist which is considerably more potent than delta9-THC in both behavioral tests and receptor binding assays. Displays high and roughly equal affinity for both central and peripheral cannabinoid receptors (Ki = 0.6 - 5.0 and 0.7 - 2.6 nM at CB1 and CB2 respectively; EC50 values are 0.2, 0.3 and 5 nM at CB1, CB2 and GRP55 respectively). Tocris Bioscience 949
      Cannabinoid Receptors Tocris Bioscience 949
      Non-selective Cannabinoids Tocris Bioscience 949
      Potent, non-selective cannabinoid receptor agonist Tocris Bioscience 0949, 949

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

Density: 1.0±0.1 g/cm3
Boiling Point: 494.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 209.2±23.3 °C
Index of Refraction: 1.526
Molar Refractivity: 112.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 6.14
ACD/BCF (pH 5.5): 27557.54
ACD/KOC (pH 5.5): 52469.48
ACD/LogD (pH 7.4): 6.14
ACD/BCF (pH 7.4): 27517.41
ACD/KOC (pH 7.4): 52393.09
Polar Surface Area: 61 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 366.9±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) =  7.50
    Log Kow (Exper. database match) =  6.13
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.98E-013  (Modified Grain method)
    Subcooled liquid VP: 5.92E-011 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):  0.09447
       log Kow used: 6.13 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43905 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-011  atm-m3/mole
   Group Method:   4.45E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.137E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (exp database)
  Log Kaw used:  -8.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9807
   Biowin2 (Non-Linear Model)     :   0.8180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7547  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6501  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5415
   Biowin6 (MITI Non-Linear Model):   0.2927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1492
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.89E-009 Pa (5.92E-011 mm Hg)
  Log Koa (Koawin est  ): 14.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  380 
       Octanol/air (Koa) model:  216 
   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 = 123.9835 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.035 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.73E+004
      Log Koc:  4.436 

 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 = 1.870 (BCF = 74.15)
       log Kow used: 6.13 (expkow database)

 Volatilization from Water:
    Henry LC:  3.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.03E+007  hours   (1.262E+006 days)
    Half-Life from Model Lake : 3.305E+008  hours   (1.377E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       0.0857          2.07         1000       
   Water     6.61            360          1000       
   Soil      36.3            720          1000       
   Sediment  57              3.24e+003    0          
     Persistence Time: 1.03e+003 hr

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