ChemSpider 2D Image | MFCD00577488 | C15H13N3O3S

MFCD00577488

  • Molecular FormulaC15H13N3O3S
  • Average mass315.347 Da
  • Monoisotopic mass315.067749 Da
  • ChemSpider ID2114020

More details:

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

Acetamide, N-[4-(1H-benzimidazol-1-ylsulfonyl)phenyl]- [ACD/Index Name]
MFCD00577488
N-(4-(BENZOIMIDAZOLE-1-SULFONYL)-PHENYL)-ACETAMIDE
N-[4-(1H-Benzimidazol-1-ylsulfonyl)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[4-(1H-Benzimidazol-1-ylsulfonyl)phenyl]acetamide [ACD/IUPAC Name]
N-[4-(1H-Benzimidazol-1-ylsulfonyl)phényl]acétamide [French] [ACD/IUPAC Name]
92555-07-2 [RN]
N-[4-(1H-1,3-benzodiazole-1-sulfonyl)phenyl]acetamide
N-[4-(benzimidazol-1-ylsulfonyl)phenyl]acetamide
N-[4-(benzimidazolylsulfonyl)phenyl]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00315333 [DBID]
EU-0047574 [DBID]
MLS000068616 [DBID]
SMR000122986 [DBID]
TimTec1_000823 [DBID]
ZINC04084224 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.673
    Molar Refractivity: 84.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.15
    ACD/LogD (pH 5.5): 1.76
    ACD/BCF (pH 5.5): 12.75
    ACD/KOC (pH 5.5): 215.26
    ACD/LogD (pH 7.4): 1.76
    ACD/BCF (pH 7.4): 12.75
    ACD/KOC (pH 7.4): 215.27
    Polar Surface Area: 89 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 57.9±7.0 dyne/cm
    Molar Volume: 225.5±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.72E-013  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  385
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.398E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -14.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8076
   Biowin2 (Non-Linear Model)     :   0.7724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4481  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0250
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6702
 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):  3.25E-008 Pa (2.44E-010 mm Hg)
  Log Koa (Koawin est  ): 15.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  92.2 
       Octanol/air (Koa) model:  2.31E+003 
   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 =  38.7566 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.312 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    :  553.7
      Log Koc:  2.743 

 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 = 0.575 (BCF = 3.755)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.737E+012  hours   (3.64E+011 days)
    Half-Life from Model Lake : 9.531E+013  hours   (3.971E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       7.95e-006       6.62         1000       
   Water     29.7            900          1000       
   Soil      70.2            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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