ChemSpider 2D Image | N-(2,4-Dimethoxybenzyl)-1-(2-methyl-2-propanyl)-1H-benzimidazol-5-amine | C20H25N3O2

N-(2,4-Dimethoxybenzyl)-1-(2-methyl-2-propanyl)-1H-benzimidazol-5-amine

  • Molecular FormulaC20H25N3O2
  • Average mass339.431 Da
  • Monoisotopic mass339.194672 Da
  • ChemSpider ID756437

More details:






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

1H-Benzimidazol-5-amine, N-[(2,4-dimethoxyphenyl)methyl]-1-(1,1-dimethylethyl)- [ACD/Index Name]
N-(2,4-Dimethoxybenzyl)-1-(2-methyl-2-propanyl)-1H-benzimidazol-5-amin [German] [ACD/IUPAC Name]
N-(2,4-Dimethoxybenzyl)-1-(2-methyl-2-propanyl)-1H-benzimidazol-5-amine [ACD/IUPAC Name]
N-(2,4-Diméthoxybenzyl)-1-(2-méthyl-2-propanyl)-1H-benzimidazol-5-amine [French] [ACD/IUPAC Name]
1-tert-butyl-N-(2,4-dimethoxybenzyl)-1H-benzimidazol-5-amine
1-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]benzimidazol-5-amine
896825-74-4 [RN]
C20H25N3O2

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

EU-0056943 [DBID]
ZINC00423353 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 508.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.4±32.9 °C
Index of Refraction: 1.570
Molar Refractivity: 99.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 87.43
ACD/KOC (pH 5.5): 414.01
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 967.99
ACD/KOC (pH 7.4): 4583.69
Polar Surface Area: 48 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 37.7±7.0 dyne/cm
Molar Volume: 303.2±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-010  (Modified Grain method)
    Subcooled liquid VP: 3.93E-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):  1.399
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5571 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.373E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -9.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4321
   Biowin2 (Non-Linear Model)     :   0.2799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9857  (months      )
   Biowin4 (Primary Survey Model) :   3.2504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0066
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4931
 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):  5.24E-006 Pa (3.93E-008 mm Hg)
  Log Koa (Koawin est  ): 14.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.573 
       Octanol/air (Koa) model:  32.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 410.8472 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.744 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.848E+004
      Log Koc:  4.585 

 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 = 2.645 (BCF = 441.4)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.69E+008  hours   (1.121E+007 days)
    Half-Life from Model Lake : 2.935E+009  hours   (1.223E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.000562        0.625        1000       
   Water     8.14            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  5.53            1.3e+004     0          
     Persistence Time: 2.95e+003 hr




                    

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