ChemSpider 2D Image | 2-ISOPROPYLBENZIMIDAZOLE | C10H12N2

2-ISOPROPYLBENZIMIDAZOLE

  • Molecular FormulaC10H12N2
  • Average mass160.216 Da
  • Monoisotopic mass160.100052 Da
  • ChemSpider ID20780

More details:

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

1H-Benzimidazole, 2-(1-methylethyl)- [ACD/Index Name]
2-Isopropyl-1H-benzimidazol [German] [ACD/IUPAC Name]
2-Isopropyl-1H-benzimidazole [ACD/IUPAC Name]
2-Isopropyl-1H-benzimidazole [French] [ACD/IUPAC Name]
2-isopropyl-1H-benzo[d]imidazole
2-ISOPROPYLBENZIMIDAZOLE
5851-43-4 [RN]
MFCD00051759 [MDL number]
[5851-43-4] [RN]
1H-benzimidazole, 2-(1-methylethyl)
More...

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

BRN 0003535 [DBID]
CCRIS 4693 [DBID]
Maybridge1_003611 [DBID]
ZINC04135512 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 332.1±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 165.7±5.7 °C
Index of Refraction: 1.617
Molar Refractivity: 50.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 8.80
ACD/KOC (pH 5.5): 109.48
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.81
ACD/KOC (pH 7.4): 445.67
Polar Surface Area: 29 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 145.2±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.15E-006  (Modified Grain method)
    Subcooled liquid VP: 7.04E-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):  344
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  235.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.13E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.607E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -4.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7259
   Biowin2 (Non-Linear Model)     :   0.7876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7703  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5480  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2594
   Biowin6 (MITI Non-Linear Model):   0.2112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2139
 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):  0.00939 Pa (7.04E-005 mm Hg)
  Log Koa (Koawin est  ): 7.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00032 
       Octanol/air (Koa) model:  4.12E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0114 
       Mackay model           :  0.0249 
       Octanol/air (Koa) model:  0.00033 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.6833 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.464 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  533.3
      Log Koc:  2.727 

 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 = 1.372 (BCF = 23.54)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  7.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1041  hours   (43.36 days)
    Half-Life from Model Lake : 1.146E+004  hours   (477.5 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.296           2.93         1000       
   Water     26.4            360          1000       
   Soil      73.1            720          1000       
   Sediment  0.252           3.24e+003    0          
     Persistence Time: 453 hr

Click to predict properties on the Chemicalize site


Advertisement