ChemSpider 2D Image | 5-Methyl-2-[(2S,3Z)-6-methyl-3,5-heptadien-2-yl]phenol | C15H20O

5-Methyl-2-[(2S,3Z)-6-methyl-3,5-heptadien-2-yl]phenol

  • Molecular FormulaC15H20O
  • Average mass216.319 Da
  • Monoisotopic mass216.151413 Da
  • ChemSpider ID4947840

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

5-Methyl-2-[(2S,3Z)-6-methyl-3,5-heptadien-2-yl]phenol [ACD/IUPAC Name]
5-Methyl-2-[(2S,3Z)-6-methyl-3,5-heptadien-2-yl]phenol [German] [ACD/IUPAC Name]
5-Méthyl-2-[(2S,3Z)-6-méthyl-3,5-heptadién-2-yl]phénol [French] [ACD/IUPAC Name]
Phenol, 2-[(1S,2Z)-1,5-dimethyl-2,4-hexadien-1-yl]-5-methyl- [ACD/Index Name]
109028-16-2 [RN]
5-METHYL-2-[(2S,3Z)-6-METHYLHEPTA-3,5-DIEN-2-YL]PHENOL
8,9-Dehydrocurcuphenol
Phenol,2-(1,5-dimethyl-2,4-hexadienyl)-5-methyl-, [S-(Z)]- (9CI)

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

Density: 1.0±0.1 g/cm3
Boiling Point: 329.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 148.4±8.9 °C
Index of Refraction: 1.541
Molar Refractivity: 70.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1847.53
ACD/KOC (pH 5.5): 7582.63
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1843.78
ACD/KOC (pH 7.4): 7567.25
Polar Surface Area: 20 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 223.8±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.08E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000193 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):  2.268
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.012 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.376E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -3.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8697
   Biowin2 (Non-Linear Model)     :   0.8808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6278  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2090
   Biowin6 (MITI Non-Linear Model):   0.1037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2819
 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):  0.0257 Pa (0.000193 mm Hg)
  Log Koa (Koawin est  ): 9.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000117 
       Octanol/air (Koa) model:  0.000647 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00419 
       Mackay model           :  0.00924 
       Octanol/air (Koa) model:  0.0492 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.3537 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.899 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   100.000000 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     16.502 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00672 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.101E+004
      Log Koc:  4.613 

 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 = 3.610 (BCF = 4077)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      234.9  hours   (9.786 days)
    Half-Life from Model Lake :       2686  hours   (111.9 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.66  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00512         0.209        1000       
   Water     6.46            900          1000       
   Soil      43.8            1.8e+003     1000       
   Sediment  49.7            8.1e+003     0          
     Persistence Time: 1.98e+003 hr

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