ChemSpider 2D Image | 2-(1H-Benzimidazol-2-ylsulfanyl)-N-(3-hydroxyphenyl)acetamide | C15H13N3O2S

2-(1H-Benzimidazol-2-ylsulfanyl)-N-(3-hydroxyphenyl)acetamide

  • Molecular FormulaC15H13N3O2S
  • Average mass299.348 Da
  • Monoisotopic mass299.072845 Da
  • ChemSpider ID518363

More details:

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

2-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(3-hydroxyphenyl)acetamide
2-(1H-Benzimidazol-2-ylsulfanyl)-N-(3-hydroxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-ylsulfanyl)-N-(3-hydroxyphenyl)acetamide [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-ylsulfanyl)-N-(3-hydroxyphényl)acétamide [French] [ACD/IUPAC Name]
352330-59-7 [RN]
Acetamide, 2-(1H-benzimidazol-2-ylthio)-N-(3-hydroxyphenyl)- [ACD/Index Name]
2-((1H-Benzo[d]imidazol-2-yl)thio)-N-(3-hydroxyphenyl)acetamide
2-(1H-benzimidazol-2-ylthio)-N-(3-hydroxyphenyl)acetamide
2-(1H-Benzoimidazol-2-ylsulfanyl)-N-(3-hydroxy-phenyl)-acetamide
2-benzimidazol-2-ylthio-N-(3-hydroxyphenyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2352/0099350 [DBID]
ZINC00086814 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.747
Molar Refractivity: 83.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 33.87
ACD/KOC (pH 5.5): 423.73
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.29
ACD/KOC (pH 7.4): 453.90
Polar Surface Area: 103 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 83.8±5.0 dyne/cm
Molar Volume: 205.1±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-014  (Modified Grain method)
    Subcooled liquid VP: 4.09E-012 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):  350.5
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1320.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.32E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.180E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -17.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9310
   Biowin2 (Non-Linear Model)     :   0.9136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5398  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6610  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1276
   Biowin6 (MITI Non-Linear Model):   0.0339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3885
 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):  5.45E-010 Pa (4.09E-012 mm Hg)
  Log Koa (Koawin est  ): 19.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.5E+003 
       Octanol/air (Koa) model:  4.16E+006 
   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 = 405.6039 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.987 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3130
      Log Koc:  3.496 

 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 = 0.696 (BCF = 4.965)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  9.32E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.087E+016  hours   (4.529E+014 days)
    Half-Life from Model Lake : 1.186E+017  hours   (4.94E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       3.74e-007       0.633        1000       
   Water     26.7            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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