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Search term: 142313-30-2 (Found by approved synonym)
ChemSpider 2D Image | 6-Chloro-5-fluorobenzimidazole-2-thiol | C7H4ClFN2S

6-Chloro-5-fluorobenzimidazole-2-thiol

  • Molecular FormulaC7H4ClFN2S
  • Average mass202.637 Da
  • Monoisotopic mass201.976776 Da
  • ChemSpider ID1064908

More details:

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

101337-92-2 [RN]
142313-30-2 [RN]
2H-Benzimidazole-2-thione, 5-chloro-6-fluoro-1,3-dihydro- [ACD/Index Name]
5-Chlor-6-fluor-1,3-dihydro-2H-benzimidazol-2-thion [German] [ACD/IUPAC Name]
5-Chloro-6-fluoro-1,3-dihydro-2H-benzimidazole-2-thione [ACD/IUPAC Name]
5-Chloro-6-fluoro-1,3-dihydro-2H-benzimidazole-2-thione [French] [ACD/IUPAC Name]
5-Chloro-6-fluoro-1H-benzo[d]imidazole-2(3H)-thione
6-chloro-5-fluoro-1H-1,3-benzodiazole-2-thiol
6-Chloro-5-fluoro-1H-benzo[d]imidazole-2-thiol
6-Chloro-5-fluoro-2-mercaptobenzimidazole
More...

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

CCRIS 4693 [DBID]
Maybridge1_000882 [DBID]
ZINC00152704 [DBID]
ZINC01081486 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar A15367
      36/37/38 Alfa Aesar A15367
      H315-H319-H335 Alfa Aesar A15367
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A15367
      Warning Alfa Aesar A15367
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A15367

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

Density: 1.6±0.1 g/cm3
Boiling Point: 374.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 180.0±28.7 °C
Index of Refraction: 1.735
Molar Refractivity: 49.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.78
ACD/LogD (pH 7.4): 0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.71
Polar Surface Area: 67 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 68.5±3.0 dyne/cm
Molar Volume: 123.9±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.64E-006  (Modified Grain method)
    Subcooled liquid VP: 0.00011 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):  465.7
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.7851 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.946E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -5.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1312
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0836  (months      )
   Biowin4 (Primary Survey Model) :   3.6089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2759
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3249
 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):  0.0147 Pa (0.00011 mm Hg)
  Log Koa (Koawin est  ): 7.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000205 
       Octanol/air (Koa) model:  6.19E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00733 
       Mackay model           :  0.0161 
       Octanol/air (Koa) model:  0.000495 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.5600 E-12 cm3/molecule-sec
      Half-Life =     0.418 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0117 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.32
      Log Koc:  1.758 

 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 = 1.067 (BCF = 11.66)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4411  hours   (183.8 days)
    Half-Life from Model Lake : 4.824E+004  hours   (2010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.63  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.282           10           1000       
   Water     22.9            1.44e+003    1000       
   Soil      76.6            2.88e+003    1000       
   Sediment  0.136           1.3e+004     0          
     Persistence Time: 1.34e+003 hr

Click to predict properties on the Chemicalize site


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