ChemSpider 2D Image | 1-Butyl-N-(2,3-dimethoxybenzyl)-1H-benzimidazol-2-amine | C20H25N3O2

1-Butyl-N-(2,3-dimethoxybenzyl)-1H-benzimidazol-2-amine

  • Molecular FormulaC20H25N3O2
  • Average mass339.431 Da
  • Monoisotopic mass339.194672 Da
  • ChemSpider ID3472573

More details:






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

1-Butyl-N-(2,3-dimethoxybenzyl)-1H-benzimidazol-2-amine [ACD/IUPAC Name]
1-Butyl-N-(2,3-diméthoxybenzyl)-1H-benzimidazol-2-amine [French] [ACD/IUPAC Name]
1H-Benzimidazol-2-amine, 1-butyl-N-[(2,3-dimethoxyphenyl)methyl]- [ACD/Index Name]
1-butyl-N-[(2,3-dimethoxyphenyl)methyl]benzimidazol-2-amine
840510-27-2 [RN]
AC1N6SNK
AGN-PC-0L878Q
AKOS001690984
C20H25N3O2
MCULE-8929429480
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 499.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 256.0±31.5 °C
Index of Refraction: 1.578
Molar Refractivity: 99.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 88.83
ACD/KOC (pH 5.5): 400.07
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1125.14
ACD/KOC (pH 7.4): 5067.22
Polar Surface Area: 48 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 39.6±7.0 dyne/cm
Molar Volume: 299.5±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-010  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  1.034
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63263 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]:  8.164E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -9.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7244
   Biowin2 (Non-Linear Model)     :   0.9323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4962  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6729  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0864
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2395
 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):  2.67E-006 Pa (2E-008 mm Hg)
  Log Koa (Koawin est  ): 14.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13 
       Octanol/air (Koa) model:  47.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.4445 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.569 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.981E+004
      Log Koc:  4.777 

 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 = 2.763 (BCF = 579.9)
       log Kow used: 4.50 (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:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.00167         0.986        1000       
   Water     10.2            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  7.67            8.1e+003     0          
     Persistence Time: 1.93e+003 hr




                    

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