Found 326 results

Search term: MF = 'C_{15}H_{10}ClN_{3}O_{3}S'
ChemSpider 2D Image | 1-(4-Chlorophenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone | C15H10ClN3O3S

1-(4-Chlorophenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone

  • Molecular FormulaC15H10ClN3O3S
  • Average mass347.776 Da
  • Monoisotopic mass347.013153 Da
  • ChemSpider ID630662

More details:

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

1-(4-Chlorophenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone [ACD/IUPAC Name]
1-(4-Chlorophényl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]éthanone [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-(4-chlorophenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)thio]- [ACD/Index Name]
1-(4-chlorophenyl)-2-((5-nitro-1h-benzo[d]imidazol-2-yl)thio)ethan-1-one
1-(4-chlorophenyl)-2-((5-nitro-1H-benzo[d]imidazol-2-yl)thio)ethanone
1-(4-Chloro-phenyl)-2-(5-nitro-1H-benzoimidazol-2-ylsulfanyl)-ethanone
157634-77-0 [RN]
MFCD01250081

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

BAS 01318967 [DBID]
MLS000569487 [DBID]
SMR000176845 [DBID]
ZINC00126437 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 607.3±63.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.2±3.0 kJ/mol
    Flash Point: 321.1±33.7 °C
    Index of Refraction: 1.731
    Molar Refractivity: 89.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.12
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 701.70
    ACD/KOC (pH 5.5): 3788.25
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 594.86
    ACD/KOC (pH 7.4): 3211.46
    Polar Surface Area: 117 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 82.4±5.0 dyne/cm
    Molar Volume: 222.8±5.0 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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-012  (Modified Grain method)
    Subcooled liquid VP: 4.11E-010 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):  1.873
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.031E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -12.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1013
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0320  (months      )
   Biowin4 (Primary Survey Model) :   3.0500  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2792
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8142
 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):  5.48E-008 Pa (4.11E-010 mm Hg)
  Log Koa (Koawin est  ): 16.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  54.7 
       Octanol/air (Koa) model:  6.9E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2001 E-12 cm3/molecule-sec
      Half-Life =     0.753 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.039 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    :  4376
      Log Koc:  3.641 

 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 = 1.294 (BCF = 19.67)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.625E+011  hours   (1.094E+010 days)
    Half-Life from Model Lake : 2.863E+012  hours   (1.193E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       7.06e-005       18.1         1000       
   Water     8.91            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement