ChemSpider 2D Image | 4-{2-[(2S)-1-Hydroxy-2-propanyl]-4-[(1E)-1-propen-1-yl]phenoxy}phenol | C18H20O3

4-{2-[(2S)-1-Hydroxy-2-propanyl]-4-[(1E)-1-propen-1-yl]phenoxy}phenol

  • Molecular FormulaC18H20O3
  • Average mass284.350 Da
  • Monoisotopic mass284.141235 Da
  • ChemSpider ID17260024

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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Natural Product Updates

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

4-{2-[(2S)-1-Hydroxy-2-propanyl]-4-[(1E)-1-propen-1-yl]phenoxy}phenol [ACD/IUPAC Name]
4-{2-[(2S)-1-Hydroxy-2-propanyl]-4-[(1E)-1-propen-1-yl]phenoxy}phenol [German] [ACD/IUPAC Name]
4-{2-[(2S)-1-Hydroxy-2-propanyl]-4-[(1E)-1-propén-1-yl]phénoxy}phénol [French] [ACD/IUPAC Name]
Benzeneethanol, 2-(4-hydroxyphenoxy)-β-methyl-5-[(1E)-1-propen-1-yl]-, (βS)- [ACD/Index Name]
(S)-()-rodgersinol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 440.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 220.4±28.7 °C
Index of Refraction: 1.615
Molar Refractivity: 86.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 160.77
ACD/KOC (pH 5.5): 1320.72
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 160.45
ACD/KOC (pH 7.4): 1318.09
Polar Surface Area: 50 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 247.0±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-009  (Modified Grain method)
    Subcooled liquid VP: 2.92E-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):  66.63
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  149.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-013  atm-m3/mole
   Group Method:   4.66E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.233E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -10.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0733
   Biowin2 (Non-Linear Model)     :   0.9786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6542  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6152  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3972
   Biowin6 (MITI Non-Linear Model):   0.2245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1980
 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):  3.89E-006 Pa (2.92E-008 mm Hg)
  Log Koa (Koawin est  ): 14.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.771 
       Octanol/air (Koa) model:  94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.2844 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 109.8844 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.255 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.168 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7075
      Log Koc:  3.850 

 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 = 1.757 (BCF = 57.16)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.119E+009  hours   (8.828E+007 days)
    Half-Life from Model Lake : 2.311E+010  hours   (9.63E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.000121        1.55         1000       
   Water     10.9            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.82            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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