ChemSpider 2D Image | 1-[2-(2,4-Dichlorophenyl)-2-{[(2Z)-3,7-dimethyl-2,6-octadien-1-yl]oxy}ethyl]-1H-imidazole | C21H26Cl2N2O

1-[2-(2,4-Dichlorophenyl)-2-{[(2Z)-3,7-dimethyl-2,6-octadien-1-yl]oxy}ethyl]-1H-imidazole

  • Molecular FormulaC21H26Cl2N2O
  • Average mass393.350 Da
  • Monoisotopic mass392.142212 Da
  • ChemSpider ID8867297

  • Double-bond stereo - Double-bond stereo

More details:

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

1-[2-(2,4-Dichlorophenyl)-2-{[(2Z)-3,7-dimethyl-2,6-octadien-1-yl]oxy}ethyl]-1H-imidazole [ACD/IUPAC Name]
1-[2-(2,4-Dichlorophényl)-2-{[(2Z)-3,7-diméthyl-2,6-octadién-1-yl]oxy}éthyl]-1H-imidazole [French] [ACD/IUPAC Name]
1-[2-(2,4-Dichlorphenyl)-2-{[(2Z)-3,7-dimethyl-2,6-octadien-1-yl]oxy}ethyl]-1H-imidazol [German] [ACD/IUPAC Name]
1H-Imidazole, 1-[2-(2,4-dichlorophenyl)-2-[[(2Z)-3,7-dimethyl-2,6-octadien-1-yl]oxy]ethyl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 529.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 274.3±30.1 °C
Index of Refraction: 1.546
Molar Refractivity: 111.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.69
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 2599.65
ACD/KOC (pH 5.5): 4423.17
ACD/LogD (pH 7.4): 6.29
ACD/BCF (pH 7.4): 34267.40
ACD/KOC (pH 7.4): 58304.07
Polar Surface Area: 27 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 36.4±7.0 dyne/cm
Molar Volume: 351.5±7.0 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) =  7.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.34E-010  (Modified Grain method)
    Subcooled liquid VP: 4.9E-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):  0.001755
       log Kow used: 7.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028982 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.62E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.460E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.36  (KowWin est)
  Log Kaw used:  -4.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1519
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9080  (months      )
   Biowin4 (Primary Survey Model) :   2.9398  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1935
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0470
 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):  6.53E-006 Pa (4.9E-008 mm Hg)
  Log Koa (Koawin est  ): 11.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.459 
       Octanol/air (Koa) model:  0.181 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.0688 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 Hrs
   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): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.036E+005
      Log Koc:  5.015 

 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 = 4.321 (BCF = 2.093e+004)
       log Kow used: 7.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.62E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1526  hours   (63.58 days)
    Half-Life from Model Lake : 1.681E+004  hours   (700.5 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.00253         0.247        1000       
   Water     1.47            1.44e+003    1000       
   Soil      30.2            2.88e+003    1000       
   Sediment  68.4            1.3e+004     0          
     Persistence Time: 4.63e+003 hr

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