ChemSpider 2D Image | 2-t-butylbenzimidazole | C11H14N2

2-t-butylbenzimidazole

  • Molecular FormulaC11H14N2
  • Average mass174.242 Da
  • Monoisotopic mass174.115692 Da
  • ChemSpider ID29998

More details:






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

1H-Benzimidazole, 2-(1,1-dimethylethyl)- [ACD/Index Name]
2-(2-Methyl-2-propanyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(2-Methyl-2-propanyl)-1H-benzimidazole [ACD/IUPAC Name]
2-(2-Méthyl-2-propanyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
2-t-butylbenzimidazole
2-tert-butyl-1H-benzimidazole
2-tert-butyl-1H-benzo[d]imidazole
1H-Benzimidazole, 2- (1, 1-dimethylethyl)-
1H-Benzimidazole, 2-(1,1-dimethylethyl)- (9CI)
2-(tert-butyl)-1H-benzo[d]imidazole
More...

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

AC-907/25014288 [DBID]
BRN 0133137 [DBID]
Maybridge3_001133 [DBID]
MLS000569353 [DBID]
NSC 34830 [DBID]
NSC34830 [DBID]
SMR000155038 [DBID]
ZINC00144226 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 340.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 166.6±5.7 °C
Index of Refraction: 1.595
Molar Refractivity: 55.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 16.37
ACD/KOC (pH 5.5): 156.94
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 88.05
ACD/KOC (pH 7.4): 844.21
Polar Surface Area: 29 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 161.8±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-006  (Modified Grain method)
    Subcooled liquid VP: 4.79E-005 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):  121.2
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  109.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.47E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.003E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -4.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4807
   Biowin2 (Non-Linear Model)     :   0.2335
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6020  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2955
   Biowin6 (MITI Non-Linear Model):   0.1727
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1186
 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):  0.00639 Pa (4.79E-005 mm Hg)
  Log Koa (Koawin est  ): 7.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00047 
       Octanol/air (Koa) model:  8.75E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0167 
       Mackay model           :  0.0362 
       Octanol/air (Koa) model:  0.000699 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.8145 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  770.6
      Log Koc:  2.887 

 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 = 1.721 (BCF = 52.6)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  9.47E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      817.5  hours   (34.06 days)
    Half-Life from Model Lake :       9028  hours   (376.2 days)

 Removal In Wastewater Treatment:
    Total removal:               7.12  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.143           3.22         1000       
   Water     19              900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.592           8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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