ChemSpider 2D Image | Cannabivarin | C19H22O2

Cannabivarin

  • Molecular FormulaC19H22O2
  • Average mass282.377 Da
  • Monoisotopic mass282.161987 Da
  • ChemSpider ID540898

More details:






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

6,6,9-Trimethyl-3-propyl-6H-benzo[c]chromen-1-ol [German] [ACD/IUPAC Name]
6,6,9-TRIMETHYL-3-PROPYL-6H-BENZO[C]CHROMEN-1-OL [ACD/IUPAC Name]
6,6,9-Triméthyl-3-propyl-6H-benzo[c]chromén-1-ol [French] [ACD/IUPAC Name]
6H-Dibenzo(b,d)pyran-1-ol, 6,6,9-trimethyl-3-propyl-
6H-Dibenzo[b,d]pyran-1-ol, 6,6,9-trimethyl-3-propyl- [ACD/Index Name]
Cannabivarin [Wiki]
33745-21-0 [RN]
6,6,9-trimethyl-3-propyl-6H-dibenzo[b,d]pyran-1-ol
6,6,9-trimethyl-3-propylbenzo[c]chromen-1-ol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 454.1±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 206.4±19.9 °C
Index of Refraction: 1.574
Molar Refractivity: 85.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.28
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 11454.34
ACD/KOC (pH 5.5): 27988.74
ACD/LogD (pH 7.4): 5.64
ACD/BCF (pH 7.4): 11334.81
ACD/KOC (pH 7.4): 27696.68
Polar Surface Area: 29 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 259.6±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-008  (Modified Grain method)
    Subcooled liquid VP: 9.37E-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):  0.02109
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14466 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.113E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -6.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7862
   Biowin2 (Non-Linear Model)     :   0.8302
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2116  (months      )
   Biowin4 (Primary Survey Model) :   3.2666  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2766
   Biowin6 (MITI Non-Linear Model):   0.1048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4228
 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):  0.000125 Pa (9.37E-007 mm Hg)
  Log Koa (Koawin est  ): 13.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.024 
       Octanol/air (Koa) model:  3.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.464 
       Mackay model           :  0.658 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.6929 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.561 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.798E+005
      Log Koc:  5.255 

 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 = 4.112 (BCF = 1.294e+004)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.787E+005  hours   (1.161E+004 days)
    Half-Life from Model Lake : 3.041E+006  hours   (1.267E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       0.00788         1.26         1000       
   Water     2.16            1.44e+003    1000       
   Soil      40              2.88e+003    1000       
   Sediment  57.8            1.3e+004     0          
     Persistence Time: 4.65e+003 hr




                    

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