ChemSpider 2D Image | 1-[2-(4-Methylphenoxy)ethyl]-1H-benzimidazol-2-amine | C16H17N3O

1-[2-(4-Methylphenoxy)ethyl]-1H-benzimidazol-2-amine

  • Molecular FormulaC16H17N3O
  • Average mass267.326 Da
  • Monoisotopic mass267.137177 Da
  • ChemSpider ID2041407

More details:

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

1-[2-(4-methylphenoxy)ethyl]-1H-1,3-benzodiazol-2-amine
1-[2-(4-Methylphenoxy)ethyl]-1H-benzimidazol-2-amin [German] [ACD/IUPAC Name]
1-[2-(4-Methylphenoxy)ethyl]-1H-benzimidazol-2-amine [ACD/IUPAC Name]
1-[2-(4-Méthylphénoxy)éthyl]-1H-benzimidazol-2-amine [French] [ACD/IUPAC Name]
1H-Benzimidazol-2-amine, 1-[2-(4-methylphenoxy)ethyl]- [ACD/Index Name]
325822-85-3 [RN]
1-(2-(p-Tolyloxy)ethyl)-1H-benzo[d]imidazol-2-amine
1-(2-p-tolyloxyethyl)-1h-benzo[d]imidazol-2-ylamine
1-(2-p-tolyloxy-ethyl)-1h-benzo[d]imidazol-2-ylamine
1-(2-p-Tolyloxy-ethyl)-1H-benzoimidazol-2-ylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/11422617 [DBID]
BAS 01044657 [DBID]
ChemDiv3_001531 [DBID]
EU-0038919 [DBID]
ZINC02575413 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 489.6±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 249.9±29.3 °C
    Index of Refraction: 1.626
    Molar Refractivity: 78.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 29.38
    ACD/KOC (pH 5.5): 214.18
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 223.67
    ACD/KOC (pH 7.4): 1630.47
    Polar Surface Area: 53 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 46.3±7.0 dyne/cm
    Molar Volume: 222.6±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-009  (Modified Grain method)
    Subcooled liquid VP: 1.77E-007 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):  12.98
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.311 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.561E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -9.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5731
   Biowin2 (Non-Linear Model)     :   0.5327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3405  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3623  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1604
   Biowin6 (MITI Non-Linear Model):   0.0489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3470
 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):  2.36E-005 Pa (1.77E-007 mm Hg)
  Log Koa (Koawin est  ): 12.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.127 
       Octanol/air (Koa) model:  1.72 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.821 
       Mackay model           :  0.91 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.7737 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.559E+004
      Log Koc:  4.193 

 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 = 2.152 (BCF = 142)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.47E+007  hours   (2.279E+006 days)
    Half-Life from Model Lake : 5.967E+008  hours   (2.486E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.000949        1.08         1000       
   Water     11.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.33            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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