ChemSpider 2D Image | 2-{[(1-Butyl-1H-benzimidazol-5-yl)amino]methyl}-6-methoxyphenol | C19H23N3O2

2-{[(1-Butyl-1H-benzimidazol-5-yl)amino]methyl}-6-methoxyphenol

  • Molecular FormulaC19H23N3O2
  • Average mass325.405 Da
  • Monoisotopic mass325.179016 Da
  • ChemSpider ID580466

More details:






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

2-{[(1-Butyl-1H-benzimidazol-5-yl)amino]methyl}-6-methoxyphenol [ACD/IUPAC Name]
2-{[(1-Butyl-1H-benzimidazol-5-yl)amino]methyl}-6-methoxyphenol [German] [ACD/IUPAC Name]
2-{[(1-Butyl-1H-benzimidazol-5-yl)amino]méthyl}-6-méthoxyphénol [French] [ACD/IUPAC Name]
Phenol, 2-[[(1-butyl-1H-benzimidazol-5-yl)amino]methyl]-6-methoxy- [ACD/Index Name]
2-[(1-Butyl-1H-benzoimidazol-5-ylamino)-methyl]-6-methoxy-phenol
2-[[(1-butylbenzimidazol-5-yl)amino]methyl]-6-methoxyphenol
899386-93-7 [RN]
C19H23N3O2

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

MLS000039664 [DBID]
SMR000035600 [DBID]
ZINC02339815 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 526.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 272.4±32.9 °C
Index of Refraction: 1.602
Molar Refractivity: 94.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 17.03
ACD/KOC (pH 5.5): 144.34
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 130.71
ACD/KOC (pH 7.4): 1107.87
Polar Surface Area: 59 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 43.6±7.0 dyne/cm
Molar Volume: 275.1±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-011  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  6.801
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.637 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.422E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -12.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7150
   Biowin2 (Non-Linear Model)     :   0.8148
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6417  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6557  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0033
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2572
 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):  1.65E-007 Pa (1.24E-009 mm Hg)
  Log Koa (Koawin est  ): 16.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.1 
       Octanol/air (Koa) model:  3.72E+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 = 250.3195 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.513 Hrs
   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    :  1.333E+005
      Log Koc:  5.125 

 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 = 2.101 (BCF = 126.3)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.498E+011  hours   (6.242E+009 days)
    Half-Life from Model Lake : 1.634E+012  hours   (6.81E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       5.35e-005       1.03         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.15            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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