ChemSpider 2D Image | 2-[(1H-Benzimidazol-2-ylmethyl)sulfanyl]-1-propyl-1H-benzimidazole | C18H18N4S

2-[(1H-Benzimidazol-2-ylmethyl)sulfanyl]-1-propyl-1H-benzimidazole

  • Molecular FormulaC18H18N4S
  • Average mass322.427 Da
  • Monoisotopic mass322.125214 Da
  • ChemSpider ID655122

More details:

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

1H-Benzimidazole, 2-[(1H-benzimidazol-2-ylmethyl)thio]-1-propyl- [ACD/Index Name]
2-[(1H-Benzimidazol-2-ylmethyl)sulfanyl]-1-propyl-1H-benzimidazol [German] [ACD/IUPAC Name]
2-[(1H-Benzimidazol-2-ylmethyl)sulfanyl]-1-propyl-1H-benzimidazole [ACD/IUPAC Name]
2-[(1H-Benzimidazol-2-ylméthyl)sulfanyl]-1-propyl-1H-benzimidazole [French] [ACD/IUPAC Name]
2-(1H-Benzoimidazol-2-ylmethylsulfanyl)-1-propyl-1H-benzoimidazole
2-[(1H-benzimidazol-2-ylmethyl)thio]-1-propyl-1H-benzimidazole

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

BAS 00665309 [DBID]
BIM-0027810.P001 [DBID]
CBMicro_027756 [DBID]
ZINC00196410 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 589.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 310.2±30.7 °C
Index of Refraction: 1.706
Molar Refractivity: 96.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 347.46
ACD/KOC (pH 5.5): 2002.85
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 555.08
ACD/KOC (pH 7.4): 3199.61
Polar Surface Area: 72 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 52.8±7.0 dyne/cm
Molar Volume: 246.9±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-013  (Modified Grain method)
    Subcooled liquid VP: 5.38E-011 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):  0.05015
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38085 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.167E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -10.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5940
   Biowin2 (Non-Linear Model)     :   0.1722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4866  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3825  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1378
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0377
 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):  7.17E-009 Pa (5.38E-011 mm Hg)
  Log Koa (Koawin est  ): 14.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  418 
       Octanol/air (Koa) model:  197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.7501 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.335E+004
      Log Koc:  4.727 

 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 = 3.039 (BCF = 1094)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.757E+008  hours   (1.982E+007 days)
    Half-Life from Model Lake :  5.19E+009  hours   (2.162E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.0367          1.22         1000       
   Water     12.3            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  20.7            8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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