ChemSpider 2D Image | 1-(2,2-Diethoxyethyl)-2-(4-methoxyphenyl)-1H-benzimidazole | C20H24N2O3

1-(2,2-Diethoxyethyl)-2-(4-methoxyphenyl)-1H-benzimidazole

  • Molecular FormulaC20H24N2O3
  • Average mass340.416 Da
  • Monoisotopic mass340.178680 Da
  • ChemSpider ID700753

More details:

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

1-(2,2-Diethoxyethyl)-2-(4-methoxyphenyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(2,2-Diethoxyethyl)-2-(4-methoxyphenyl)-1H-benzimidazole [ACD/IUPAC Name]
1-(2,2-Diéthoxyéthyl)-2-(4-méthoxyphényl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-(2,2-diethoxyethyl)-2-(4-methoxyphenyl)- [ACD/Index Name]
1-(2,2-diethoxyethyl)-2-(4-methoxyphenyl)-1H-1,3-benzodiazole
1-(2,2-diethoxyethyl)-2-(4-methoxyphenyl)-1H-benzo[d]imidazole
1-(2,2-diethoxyethyl)-2-(4-methoxyphenyl)benzimidazole
1,1-diethoxy-2-[2-(4-methoxyphenyl)benzimidazolyl]ethane
433702-98-8 [RN]

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

IFLab1_004919 [DBID]
IFLab2_000048 [DBID]
MLS000534616 [DBID]
SMR000142053 [DBID]
ZINC00308067 [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: 491.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 251.2±31.5 °C
    Index of Refraction: 1.562
    Molar Refractivity: 97.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.60
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 858.25
    ACD/KOC (pH 5.5): 3857.63
    ACD/LogD (pH 7.4): 4.41
    ACD/BCF (pH 7.4): 1332.35
    ACD/KOC (pH 7.4): 5988.62
    Polar Surface Area: 46 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 38.6±7.0 dyne/cm
    Molar Volume: 301.3±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-010  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  2.719
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.069E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -8.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0227
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3714  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4142  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0621
   Biowin6 (MITI Non-Linear Model):   0.0182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5904
 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):  3.09E-006 Pa (2.32E-008 mm Hg)
  Log Koa (Koawin est  ): 12.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.9618 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.271 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1015
      Log Koc:  3.007 

 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 = 2.379 (BCF = 239.5)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.892E+007  hours   (7.883E+005 days)
    Half-Life from Model Lake : 2.064E+008  hours   (8.599E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.0179          2.54         1000       
   Water     12              900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  2.82            8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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