ChemSpider 2D Image | (+)-Bakuchiol | C18H24O

(+)-Bakuchiol

  • Molecular FormulaC18H24O
  • Average mass256.383 Da
  • Monoisotopic mass256.182709 Da
  • ChemSpider ID4579217
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


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

(+)-Bakuchiol
(S)-bakuchiol
4-[(1E,3S)-3,7-Dimethyl-3-vinyl-1,6-octadien-1-yl]phenol [German] [ACD/IUPAC Name]
4-[(1E,3S)-3,7-Dimethyl-3-vinyl-1,6-octadien-1-yl]phenol [ACD/IUPAC Name]
4-[(1E,3S)-3,7-Diméthyl-3-vinyl-1,6-octadién-1-yl]phénol [French] [ACD/IUPAC Name]
4-[(1E,3S)-3,7-Dimethyl-3-vinylocta-1,6-dien-1-yl]phenol
4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dien-1-yl]phenol
Backuchiol
Bakuchiol [Wiki]
P-(3,7-dimethyl-3-vinylocta-trans-1,6-dimethyl) phenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS046581 [DBID]
AIDS-046581 [DBID]
NSC671195 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 391.4±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 176.6±11.7 °C
Index of Refraction: 1.555
Molar Refractivity: 85.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.40
ACD/LogD (pH 5.5): 5.60
ACD/BCF (pH 5.5): 10690.37
ACD/KOC (pH 5.5): 26640.29
ACD/LogD (pH 7.4): 5.60
ACD/BCF (pH 7.4): 10669.32
ACD/KOC (pH 7.4): 26587.84
Polar Surface Area: 20 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 266.0±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) =  6.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.01E-006  (Modified Grain method)
    Subcooled liquid VP: 3.11E-005 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):  0.1192
       log Kow used: 6.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94506 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.418E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.84  (KowWin est)
  Log Kaw used:  -3.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5574
   Biowin2 (Non-Linear Model)     :   0.1905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4768  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3641  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2513
   Biowin6 (MITI Non-Linear Model):   0.0817
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4270
 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):  0.00415 Pa (3.11E-005 mm Hg)
  Log Koa (Koawin est  ): 10.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000723 
       Octanol/air (Koa) model:  0.00931 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0255 
       Mackay model           :  0.0547 
       Octanol/air (Koa) model:  0.427 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.0740 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 211.6740 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.629 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.606 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.224998 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    45.274998 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.622 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.607 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0401 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.41E+005
      Log Koc:  5.382 

 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 = 4.567 (BCF = 3.694e+004)
       log Kow used: 6.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      211.8  hours   (8.826 days)
    Half-Life from Model Lake :       2445  hours   (101.9 days)

 Removal In Wastewater Treatment:
    Total removal:              93.76  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       0.00672         0.416        1000       
   Water     2.26            900          1000       
   Soil      29.2            1.8e+003     1000       
   Sediment  68.5            8.1e+003     0          
     Persistence Time: 2.96e+003 hr




                    

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