ChemSpider 2D Image | 9-Isopropyl-6-methyl-3-pentyldibenzo[b,d]furan-1-ol | C21H26O2

9-Isopropyl-6-methyl-3-pentyldibenzo[b,d]furan-1-ol

  • Molecular FormulaC21H26O2
  • Average mass310.430 Da
  • Monoisotopic mass310.193268 Da
  • ChemSpider ID8142058

More details:

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

1-Dibenzofuranol, 6-methyl-9-(1-methylethyl)-3-pentyl- [ACD/Index Name]
9-Isopropyl-6-methyl-3-pentyldibenzo[b,d]furan-1-ol [ACD/IUPAC Name]
9-Isopropyl-6-methyl-3-pentyldibenzo[b,d]furan-1-ol [German] [ACD/IUPAC Name]
9-Isopropyl-6-méthyl-3-pentyldibenzo[b,d]furan-1-ol [French] [ACD/IUPAC Name]
56154-58-6 [RN]
Cannabifuran

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

Density: 1.1±0.1 g/cm3
Boiling Point: 373.7±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 179.8±23.7 °C
Index of Refraction: 1.601
Molar Refractivity: 98.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.77
ACD/LogD (pH 5.5): 7.06
ACD/BCF (pH 5.5): 136525.38
ACD/KOC (pH 5.5): 164948.22
ACD/LogD (pH 7.4): 7.05
ACD/BCF (pH 7.4): 135182.48
ACD/KOC (pH 7.4): 163325.75
Polar Surface Area: 33 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 287.6±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) =  8.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.54E-009  (Modified Grain method)
    Subcooled liquid VP: 2.07E-007 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):  0.0003928
       log Kow used: 8.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0031088 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-008  atm-m3/mole
   Group Method:   1.44E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.761E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.08  (KowWin est)
  Log Kaw used:  -5.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1199
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5852  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2064
   Biowin6 (MITI Non-Linear Model):   0.0868
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3403
 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):  2.76E-005 Pa (2.07E-007 mm Hg)
  Log Koa (Koawin est  ): 13.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.109 
       Octanol/air (Koa) model:  23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.797 
       Mackay model           :  0.897 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.7762 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.765 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.847 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.056E+006
      Log Koc:  6.485 

 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 = 3.325 (BCF = 2112)
       log Kow used: 8.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7166  hours   (298.6 days)
    Half-Life from Model Lake : 7.832E+004  hours   (3263 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       0.0216          1.53         1000       
   Water     1.9             900          1000       
   Soil      28.9            1.8e+003     1000       
   Sediment  69.1            8.1e+003     0          
     Persistence Time: 3.15e+003 hr

Click to predict properties on the Chemicalize site


Advertisement