ChemSpider 2D Image | (E,E)-3-(4-((3,7-Dimethyl-2,6-octadienyl)oxy)-3-methoxyphenyl)-2-propen-1-ol | C20H28O3

(E,E)-3-(4-((3,7-Dimethyl-2,6-octadienyl)oxy)-3-methoxyphenyl)-2-propen-1-ol

  • Molecular FormulaC20H28O3
  • Average mass316.435 Da
  • Monoisotopic mass316.203857 Da
  • ChemSpider ID4943701
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(4-{[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]oxy}-3-methoxyphenyl)-2-propen-1-ol [German] [ACD/IUPAC Name]
(2E)-3-(4-{[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]oxy}-3-methoxyphenyl)-2-propen-1-ol [ACD/IUPAC Name]
(2E)-3-(4-{[(2E)-3,7-Diméthyl-2,6-octadién-1-yl]oxy}-3-méthoxyphényl)-2-propén-1-ol [French] [ACD/IUPAC Name]
(E,E)-3-(4-((3,7-Dimethyl-2,6-octadienyl)oxy)-3-methoxyphenyl)-2-propen-1-ol
2-Propen-1-ol, 3-(4-((3,7-dimethyl-2,6-octadienyl)oxy)-3-methoxyphenyl)-, (E,E)-
2-Propen-1-ol, 3-[4-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-3-methoxyphenyl]-, (2E)- [ACD/Index Name]
[129350-09-0]
129350-09-0 [RN]
3-(4-((3,7-Dimethylocta-2,6-dien-1-yl)oxy)-3-methoxyphenyl)prop-2-en-1-ol
MFCD23103639
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 469.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 238.0±28.7 °C
Index of Refraction: 1.546
Molar Refractivity: 98.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 974.08
ACD/KOC (pH 5.5): 4795.51
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 974.08
ACD/KOC (pH 7.4): 4795.51
Polar Surface Area: 39 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 311.3±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-009  (Modified Grain method)
    Subcooled liquid VP: 4.48E-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):  0.5355
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75825 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.65E-009  atm-m3/mole
   Group Method:   1.77E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.185E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -6.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0194
   Biowin2 (Non-Linear Model)     :   0.9842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5436  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6749  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5710
   Biowin6 (MITI Non-Linear Model):   0.3340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5302
 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):  5.97E-006 Pa (4.48E-008 mm Hg)
  Log Koa (Koawin est  ): 12.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.502 
       Octanol/air (Koa) model:  0.305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.3297 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 267.9296 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.582 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.743 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    92.824997 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    99.650002 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    17.778 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    16.560 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5010
      Log Koc:  3.700 

 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 = 2.954 (BCF = 900.1)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5886  hours   (245.2 days)
    Half-Life from Model Lake : 6.436E+004  hours   (2682 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       0.00545         0.228        1000       
   Water     6.54            900          1000       
   Soil      44              1.8e+003     1000       
   Sediment  49.5            8.1e+003     0          
     Persistence Time: 1.99e+003 hr




                    

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