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ChemSpider 2D Image | 1-(2-{2-Methoxy-4-[(1E)-1-propen-1-yl]phenoxy}ethyl)-5,6-dimethyl-1H-benzimidazole | C21H24N2O2

1-(2-{2-Methoxy-4-[(1E)-1-propen-1-yl]phenoxy}ethyl)-5,6-dimethyl-1H-benzimidazole

  • Molecular FormulaC21H24N2O2
  • Average mass336.427 Da
  • Monoisotopic mass336.183777 Da
  • ChemSpider ID4673847

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(2-{2-Methoxy-4-[(1E)-1-propen-1-yl]phenoxy}ethyl)-5,6-dimethyl-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(2-{2-Methoxy-4-[(1E)-1-propen-1-yl]phenoxy}ethyl)-5,6-dimethyl-1H-benzimidazole [ACD/IUPAC Name]
1-(2-{2-Méthoxy-4-[(1E)-1-propén-1-yl]phénoxy}éthyl)-5,6-diméthyl-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-[2-[2-methoxy-4-[(1E)-1-propen-1-yl]phenoxy]ethyl]-5,6-dimethyl- [ACD/Index Name]

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

ZINC04759601 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 529.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 274.0±32.9 °C
Index of Refraction: 1.563
Molar Refractivity: 100.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1258.34
ACD/KOC (pH 5.5): 4665.03
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2606.33
ACD/KOC (pH 7.4): 9662.43
Polar Surface Area: 36 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 36.7±7.0 dyne/cm
Molar Volume: 310.1±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-010  (Modified Grain method)
    Subcooled liquid VP: 2.93E-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):  0.1539
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021972 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.629E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -6.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9605
   Biowin2 (Non-Linear Model)     :   0.9798
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1897  (months      )
   Biowin4 (Primary Survey Model) :   3.3795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3460
   Biowin6 (MITI Non-Linear Model):   0.0952
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3782
 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):  3.91E-006 Pa (2.93E-008 mm Hg)
  Log Koa (Koawin est  ): 12.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.768 
       Octanol/air (Koa) model:  0.713 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.6104 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 208.2104 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.640 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.616 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]
   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    :  6.537E+004
      Log Koc:  4.815 

 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 = 3.525 (BCF = 3353)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.13E+005  hours   (1.721E+004 days)
    Half-Life from Model Lake : 4.506E+006  hours   (1.878E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       0.0145          0.971        1000       
   Water     5.38            1.44e+003    1000       
   Soil      49.3            2.88e+003    1000       
   Sediment  45.3            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

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