ChemSpider 2D Image | 3-Methoxy-5-methyl-2-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienyl]phenyl acetate | C25H36O3

3-Methoxy-5-methyl-2-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienyl]phenyl acetate

  • Molecular FormulaC25H36O3
  • Average mass384.552 Da
  • Monoisotopic mass384.266449 Da
  • ChemSpider ID4525175

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Methoxy-5-methyl-2-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]phenyl acetate [ACD/IUPAC Name]
3-Methoxy-5-methyl-2-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]phenyl-acetat [German] [ACD/IUPAC Name]
3-Methoxy-5-methyl-2-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienyl]phenyl acetate
Acétate de 3-méthoxy-5-méthyl-2-[(2E,6E)-3,7,11-triméthyl-2,6,10-dodécatrién-1-yl]phényle [French] [ACD/IUPAC Name]
Phenol, 3-methoxy-5-methyl-2-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-, acetate, (E,E)-
Phenol, 3-methoxy-5-methyl-2-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-, acetate [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 498.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 215.6±23.3 °C
Index of Refraction: 1.512
Molar Refractivity: 118.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 8.20
ACD/LogD (pH 5.5): 7.54
ACD/BCF (pH 5.5): 314698.22
ACD/KOC (pH 5.5): 299893.03
ACD/LogD (pH 7.4): 7.54
ACD/BCF (pH 7.4): 314698.22
ACD/KOC (pH 7.4): 299893.03
Polar Surface Area: 36 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 395.0±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) =  9.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-008  (Modified Grain method)
    Subcooled liquid VP: 6.04E-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):  5.689e-005
       log Kow used: 9.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0004516 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.313E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.16  (KowWin est)
  Log Kaw used:  -1.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9799
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2817  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4619  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3279
   Biowin6 (MITI Non-Linear Model):   0.0784
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0925
 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):  8.05E-005 Pa (6.04E-007 mm Hg)
  Log Koa (Koawin est  ): 11.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0373 
       Octanol/air (Koa) model:  0.0315 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.574 
       Mackay model           :  0.749 
       Octanol/air (Koa) model:  0.716 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 338.3185 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.763 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.793 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.661 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.035E+005
      Log Koc:  5.702 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.552E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.169  days   
  Kb Half-Life at pH 7:      51.687  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.845 (BCF = 69.97)
       log Kow used: 9.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.000276 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.161  hours
    Half-Life from Model Lake :      231.6  hours   (9.652 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00257         0.166        1000       
   Water     1.9             900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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