Found 84 results

Search term: DATA_SOURCE in ('Shoichet Laboratory')
ChemSpider 2D Image | 1H,1'H-2,2'-Bibenzimidazole | C14H10N4

1H,1'H-2,2'-Bibenzimidazole

  • Molecular FormulaC14H10N4
  • Average mass234.256 Da
  • Monoisotopic mass234.090546 Da
  • ChemSpider ID218094

More details:

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

1H,1'H-2,2'-Bibenzimidazol [German] [ACD/IUPAC Name]
1H,1'H-2,2'-Bibenzimidazole [ACD/IUPAC Name]
1H,1'H-2,2'-Bibenzimidazole [French] [ACD/IUPAC Name]
1H,1'H-2,2'-bibenzo[d]imidazole
2,2'-Bi-1H-benzimidazole [ACD/Index Name]
6965-02-2 [RN]
106518-63-2 [RN]
1H,1'H-[2,2']]Bibenzimidazolyl
1H,1'H-[2,2']Bibenzoimidazolyl
2-(1H-1,3-benzodiazol-2-yl)-1H-1,3-benzodiazole
More...

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

A2223/0093617 [DBID]
BAS 00928362 [DBID]
MLS000105517 [DBID]
NSC67061 [DBID]
NSC72699 [DBID]
SMR000102398 [DBID]
ZINC00097949 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 542.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 263.3±18.3 °C
Index of Refraction: 1.809
Molar Refractivity: 71.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 110.42
ACD/KOC (pH 5.5): 905.34
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 160.88
ACD/KOC (pH 7.4): 1319.06
Polar Surface Area: 57 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 79.5±3.0 dyne/cm
Molar Volume: 166.0±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-010  (Modified Grain method)
    Subcooled liquid VP: 2.75E-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):  27.36
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.846 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-012  atm-m3/mole
   Group Method:   1.02E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.132E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -10.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6360
   Biowin2 (Non-Linear Model)     :   0.4212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6815  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5098  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0810
   Biowin6 (MITI Non-Linear Model):   0.0364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  3.67E-006 Pa (2.75E-008 mm Hg)
  Log Koa (Koawin est  ): 12.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.818 
       Octanol/air (Koa) model:  0.543 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.0813 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.026 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2662
      Log Koc:  3.425 

 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 = 1.025 (BCF = 10.59)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.667E+008  hours   (1.945E+007 days)
    Half-Life from Model Lake : 5.092E+009  hours   (2.121E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.000779        2.05         1000       
   Water     19.2            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

Click to predict properties on the Chemicalize site


Advertisement