ChemSpider 2D Image | 4-Methyl-2-{[(1-pentyl-1H-benzimidazol-2-yl)amino]methyl}phenol | C20H25N3O

4-Methyl-2-{[(1-pentyl-1H-benzimidazol-2-yl)amino]methyl}phenol

  • Molecular FormulaC20H25N3O
  • Average mass323.432 Da
  • Monoisotopic mass323.199768 Da
  • ChemSpider ID3043055

More details:

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

4-Methyl-2-{[(1-pentyl-1H-benzimidazol-2-yl)amino]methyl}phenol [ACD/IUPAC Name]
4-Methyl-2-{[(1-pentyl-1H-benzimidazol-2-yl)amino]methyl}phenol [German] [ACD/IUPAC Name]
4-Méthyl-2-{[(1-pentyl-1H-benzimidazol-2-yl)amino]méthyl}phénol [French] [ACD/IUPAC Name]
Phenol, 4-methyl-2-[[(1-pentyl-1H-benzimidazol-2-yl)amino]methyl]- [ACD/Index Name]
371202-06-1 [RN]
4-Methyl-2-[(1-pentyl-1H-benzoimidazol-2-ylamino)-methyl]-phenol
4-methyl-2-[[(1-pentylbenzimidazol-2-yl)amino]methyl]phenol
4-methyl-2-{[(1-pentyl-1,3-benzodiazol-2-yl)amino]methyl}phenol
4-methyl-2-{[(1-pentyl-1H-1,3-benzodiazol-2-yl)amino]methyl}phenol
4-methyl-2-{[(1-pentyl-1H-3,1-benzimidazol-3-ium-2-yl)amino]methyl}phenolate

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

ZINC02315330 [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: 517.8±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 267.0±30.7 °C
    Index of Refraction: 1.602
    Molar Refractivity: 97.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.14
    ACD/LogD (pH 5.5): 4.23
    ACD/BCF (pH 5.5): 497.33
    ACD/KOC (pH 5.5): 1349.93
    ACD/LogD (pH 7.4): 5.35
    ACD/BCF (pH 7.4): 6591.35
    ACD/KOC (pH 7.4): 17891.25
    Polar Surface Area: 50 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 42.4±7.0 dyne/cm
    Molar Volume: 284.7±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-011  (Modified Grain method)
    Subcooled liquid VP: 1.28E-009 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):  0.8129
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7032 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.497E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -11.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6387
   Biowin2 (Non-Linear Model)     :   0.4596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6293  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5129  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1022
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7015
 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):  1.71E-007 Pa (1.28E-009 mm Hg)
  Log Koa (Koawin est  ): 16.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.6 
       Octanol/air (Koa) model:  8.81E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 264.0269 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.168 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.595E+005
      Log Koc:  5.748 

 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 = 3.467 (BCF = 2928)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.017E+009  hours   (2.507E+008 days)
    Half-Life from Model Lake : 6.564E+010  hours   (2.735E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       0.000878        0.972        1000       
   Water     6.01            900          1000       
   Soil      61.7            1.8e+003     1000       
   Sediment  32.3            8.1e+003     0          
     Persistence Time: 2.6e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement