ChemSpider 2D Image | 2-((2E)-3,7-Dimethyl-2,6-octadienyl)-5,6-dimethoxy-3-methyl-1,4-benzenediol | C19H28O4

2-((2E)-3,7-Dimethyl-2,6-octadienyl)-5,6-dimethoxy-3-methyl-1,4-benzenediol

  • Molecular FormulaC19H28O4
  • Average mass320.423 Da
  • Monoisotopic mass320.198761 Da
  • ChemSpider ID4444052
  • Double-bond stereo - Double-bond stereo


More details:






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

1,4-Benzenediol, 2-(3,7-dimethyl-2,6-octadienyl)-5,6-dimethoxy-3-methyl-, (E)-
1,4-Benzenediol, 2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-5,6-dimethoxy-3-methyl- [ACD/Index Name]
2-((2E)-3,7-Dimethyl-2,6-octadienyl)-5,6-dimethoxy-3-methyl-1,4-benzenediol
2-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5,6-dimethoxy-3-methyl-1,4-benzenediol [ACD/IUPAC Name]
2-[(2E)-3,7-Diméthyl-2,6-octadién-1-yl]-5,6-diméthoxy-3-méthyl-1,4-benzènediol [French] [ACD/IUPAC Name]
2-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5,6-dimethoxy-3-methyl-1,4-benzoldiol [German] [ACD/IUPAC Name]
2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
2-(3,7-dimethylocta-2,6-dien-1-yl)-5,6-dimethoxy-3-methylbenzene-1,4-diol
2-(3,7-dimethylocta-2,6-dienyl)-5,6-dimethoxy-3-methylbenzene-1,4-diol
3845-27-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C00390 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 490.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 250.1±28.7 °C
Index of Refraction: 1.538
Molar Refractivity: 94.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1555.99
ACD/KOC (pH 5.5): 6705.55
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1554.04
ACD/KOC (pH 7.4): 6697.14
Polar Surface Area: 59 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 302.3±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-009  (Modified Grain method)
    Subcooled liquid VP: 5.45E-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):  0.2451
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4498 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.563E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -9.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1998
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3379  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3768
   Biowin6 (MITI Non-Linear Model):   0.1293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3671
 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):  7.27E-006 Pa (5.45E-008 mm Hg)
  Log Koa (Koawin est  ): 15.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.413 
       Octanol/air (Koa) model:  401 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 379.5148 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.292 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.243E+005
      Log Koc:  5.095 

 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 = 3.429 (BCF = 2686)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.056E+008  hours   (1.273E+007 days)
    Half-Life from Model Lake : 3.333E+009  hours   (1.389E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.000349        0.217        1000       
   Water     6.35            900          1000       
   Soil      62.8            1.8e+003     1000       
   Sediment  30.9            8.1e+003     0          
     Persistence Time: 2.51e+003 hr




                    

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