ChemSpider 2D Image | 4-(1H-Benzimidazol-2-yl)-N,N-dimethylaniline | C15H15N3

4-(1H-Benzimidazol-2-yl)-N,N-dimethylaniline

  • Molecular FormulaC15H15N3
  • Average mass237.300 Da
  • Monoisotopic mass237.126602 Da
  • ChemSpider ID212235

More details:






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

2-(P-N,N-DIMETHYLAMINOPHENYL)-1H-BENZOIMIDAZOLE
2562-71-2 [RN]
4-(1H-Benzimidazol-2-yl)-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-(1H-Benzimidazol-2-yl)-N,N-dimethylaniline [ACD/IUPAC Name]
4-(1H-Benzimidazol-2-yl)-N,N-diméthylaniline [French] [ACD/IUPAC Name]
Benzenamine, 4-(1H-benzimidazol-2-yl)-N,N-dimethyl- [ACD/Index Name]
MFCD00441571 [MDL number]
N-[4-(1H-benzimidazol-2-yl)phenyl]-N,N-dimethylamine
(4-benzimidazol-2-ylphenyl)dimethylamine
[2562-71-2]
More...

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

BAS 03421165 [DBID]
IFLab1_004394 [DBID]
NSC51680 [DBID]
ZINC00236856 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 446.7±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 224.0±29.3 °C
Index of Refraction: 1.687
Molar Refractivity: 75.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 35.91
ACD/KOC (pH 5.5): 258.46
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 237.34
ACD/KOC (pH 7.4): 1708.24
Polar Surface Area: 32 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 198.4±3.0 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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-009  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  53.86
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.789 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.586E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -7.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4293
   Biowin2 (Non-Linear Model)     :   0.0702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4200  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2174  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0121
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1614
 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):  2.56E-005 Pa (1.92E-007 mm Hg)
  Log Koa (Koawin est  ): 10.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  0.0203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.809 
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  0.619 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.0703 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.053 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1900
      Log Koc:  3.279 

 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 = 1.746 (BCF = 55.68)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.013E+006  hours   (8.388E+004 days)
    Half-Life from Model Lake : 2.196E+007  hours   (9.151E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.0147          0.968        1000       
   Water     14.5            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.495           8.1e+003     0          
     Persistence Time: 1.45e+003 hr




                    

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