ChemSpider 2D Image | 1-Benzyl-2-methoxymethyl-1H-benzoimidazole | C16H16N2O

1-Benzyl-2-methoxymethyl-1H-benzoimidazole

  • Molecular FormulaC16H16N2O
  • Average mass252.311 Da
  • Monoisotopic mass252.126266 Da
  • ChemSpider ID560953

More details:

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

1-Benzyl-2-(methoxymethyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
1-Benzyl-2-(methoxymethyl)-1H-benzimidazole [ACD/IUPAC Name]
1-Benzyl-2-(méthoxyméthyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1-Benzyl-2-methoxymethyl-1H-benzoimidazole
1H-Benzimidazole, 2-(methoxymethyl)-1-(phenylmethyl)- [ACD/Index Name]
1-benzyl-2-(methoxymethyl)-1H-benzo[d]imidazole
1-benzyl-2-(methoxymethyl)benzimidazole
612524-61-5 [RN]
AC1LDCSN
AGN-PC-0JU9XW
More...

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

AE-848/41980459 [DBID]
BAS 07248573 [DBID]
MLS000034757 [DBID]
SMR000014312 [DBID]
ZINC00572563 [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: 434.2±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.4±3.0 kJ/mol
    Flash Point: 216.4±26.8 °C
    Index of Refraction: 1.596
    Molar Refractivity: 76.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 216.25
    ACD/KOC (pH 5.5): 1553.83
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 256.92
    ACD/KOC (pH 7.4): 1846.05
    Polar Surface Area: 27 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 41.6±7.0 dyne/cm
    Molar Volume: 225.8±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.7E-008  (Modified Grain method)
    Subcooled liquid VP: 2.01E-006 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):  36.92
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.924E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -6.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4082
   Biowin2 (Non-Linear Model)     :   0.0993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6549  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4789  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0741
   Biowin6 (MITI Non-Linear Model):   0.0177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1561
 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):  0.000268 Pa (2.01E-006 mm Hg)
  Log Koa (Koawin est  ): 9.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0112 
       Octanol/air (Koa) model:  0.00137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.288 
       Mackay model           :  0.472 
       Octanol/air (Koa) model:  0.0988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.7606 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.261 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.38 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2412
      Log Koc:  3.382 

 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 = 1.819 (BCF = 65.93)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  8.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.14E+005  hours   (4749 days)
    Half-Life from Model Lake : 1.243E+006  hours   (5.181E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.0491          2.52         1000       
   Water     14.9            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.63            8.1e+003     0          
     Persistence Time: 1.37e+003 hr

    Click to predict properties on the Chemicalize site


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