ChemSpider 2D Image | 2'-Isopropenyl-5'-methyl-4-pentyl-2,6-biphenyldiol | C21H26O2

2'-Isopropenyl-5'-methyl-4-pentyl-2,6-biphenyldiol

  • Molecular FormulaC21H26O2
  • Average mass310.430 Da
  • Monoisotopic mass310.193268 Da
  • ChemSpider ID9726124

More details:






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

[1,1'-Biphenyl]-2,6-diol, 5'-methyl-2'-(1-methylethenyl)-4-pentyl- [ACD/Index Name]
2'-Isopropenyl-5'-methyl-4-pentyl-2,6-biphenyldiol [ACD/IUPAC Name]
2'-Isopropenyl-5'-methyl-4-pentyl-2,6-biphenyldiol [German] [ACD/IUPAC Name]
2'-Isopropényl-5'-méthyl-4-pentyl-2,6-biphényldiol [French] [ACD/IUPAC Name]
39624-81-2 [RN]
5'-methyl-2'-(1-methylethenyl)-4-pentyl-[1,1'-biphenyl]-2,6-diol
Cannabinodiol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 497.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 226.2±21.9 °C
Index of Refraction: 1.570
Molar Refractivity: 97.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.00
ACD/LogD (pH 5.5): 5.87
ACD/BCF (pH 5.5): 17097.76
ACD/KOC (pH 5.5): 37282.05
ACD/LogD (pH 7.4): 5.86
ACD/BCF (pH 7.4): 16827.57
ACD/KOC (pH 7.4): 36692.89
Polar Surface Area: 40 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 296.0±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) =  7.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-010  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  0.02342
       log Kow used: 7.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.089236 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.750E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.30  (KowWin est)
  Log Kaw used:  -9.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0491
   Biowin2 (Non-Linear Model)     :   0.9682
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7745  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6112  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1053
   Biowin6 (MITI Non-Linear Model):   0.0359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5191
 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):  1.6E-006 Pa (1.2E-008 mm Hg)
  Log Koa (Koawin est  ): 16.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87 
       Octanol/air (Koa) model:  8.81E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.2430 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.937 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.989 (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 = 4.392 (BCF = 2.468e+004)
       log Kow used: 7.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.585E+007  hours   (3.16E+006 days)
    Half-Life from Model Lake : 8.275E+008  hours   (3.448E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.00765         0.667        1000       
   Water     3.5             360          1000       
   Soil      37.2            720          1000       
   Sediment  59.3            3.24e+003    0          
     Persistence Time: 1.47e+003 hr




                    

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