ChemSpider 2D Image | Resorcinol, 2-(3,7-dimethyl-2,6-octadienyl)-5-pentyl- | C21H32O2

Resorcinol, 2-(3,7-dimethyl-2,6-octadienyl)-5-pentyl-

  • Molecular FormulaC21H32O2
  • Average mass316.478 Da
  • Monoisotopic mass316.240234 Da
  • ChemSpider ID4474921
  • Double-bond stereo - Double-bond stereo


More details:






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

1,3-Benzenediol, 2-(3,7-dimethyl-2,6-octadienyl)-5-pentyl-
1,3-Benzenediol, 2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-5-pentyl- [ACD/Index Name]
2-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5-pentyl-1,3-benzenediol [ACD/IUPAC Name]
2-[(2E)-3,7-Diméthyl-2,6-octadién-1-yl]-5-pentyl-1,3-benzènediol [French] [ACD/IUPAC Name]
2-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5-pentyl-1,3-benzoldiol [German] [ACD/IUPAC Name]
Resorcinol, 2-(3,7-dimethyl-2,6-octadienyl)-5-pentyl-
(E)-2-(3,7-dimethylocta-2,6-dien-1-yl)-5-pentylbenzene-1,3-diol
[25654-31-3]
1,3-Benzenediol, 2-(3,7-dimethyl-2,6-octadienyl)-5-pentyl-, (E)-
1,3-Benzenediol, 2-(3,7-dimethyl-2,6-octadienyl)-5-pentyl-,(E)-
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 3021
      Cannabinoid receptor partial agonist Tocris Bioscience 3021
      Cannabinoid Receptors Tocris Bioscience 3021
      Non-selective Cannabinoids Tocris Bioscience 3021
      Partial agonist of CB2 and CB1 receptors (Ki values are 337 and 440 nM respectively). Also exhibits ?2-adrenoceptor agonist activity (EC50 = 0.2 nM in mouse brain membranes). Tocris Bioscience 3021
      Partial agonist of CB2 and CB1 receptors (Ki values are 337 and 440 nM respectively). Also exhibits alpha2-adrenoceptor agonist activity (EC50 = 0.2 nM in mouse brain membranes). Tocris Bioscience 3021
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 470.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 207.2±21.9 °C
Index of Refraction: 1.536
Molar Refractivity: 99.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.47
ACD/LogD (pH 5.5): 6.74
ACD/BCF (pH 5.5): 78050.20
ACD/KOC (pH 5.5): 110543.65
ACD/LogD (pH 7.4): 6.74
ACD/BCF (pH 7.4): 77672.52
ACD/KOC (pH 7.4): 110008.73
Polar Surface Area: 40 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 320.3±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) =  8.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-009  (Modified Grain method)
    Subcooled liquid VP: 5.78E-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):  0.003756
       log Kow used: 8.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10943 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.262E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.19  (KowWin est)
  Log Kaw used:  -6.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0463
   Biowin2 (Non-Linear Model)     :   0.9654
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7612  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0652
   Biowin6 (MITI Non-Linear Model):   0.0335
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0900
 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):  7.71E-006 Pa (5.78E-008 mm Hg)
  Log Koa (Koawin est  ): 15.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.389 
       Octanol/air (Koa) model:  305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 383.0107 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.107 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.739E+006
      Log Koc:  6.438 

 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 = 3.174 (BCF = 1494)
       log Kow used: 8.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.415E+005  hours   (1.423E+004 days)
    Half-Life from Model Lake : 3.726E+006  hours   (1.552E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00817         0.217        1000       
   Water     3.76            360          1000       
   Soil      28.4            720          1000       
   Sediment  67.8            3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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