ChemSpider 2D Image | [(1-Benzyl-1H-benzimidazol-2-yl)sulfanyl]acetic acid | C16H14N2O2S

[(1-Benzyl-1H-benzimidazol-2-yl)sulfanyl]acetic acid

  • Molecular FormulaC16H14N2O2S
  • Average mass298.360 Da
  • Monoisotopic mass298.077606 Da
  • ChemSpider ID653945

More details:






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

(1-BENZYL-1 H-BENZOIMIDAZOL-2-YLSULFANYL)-ACETIC ACID
[(1-Benzyl-1H-benzimidazol-2-yl)sulfanyl]acetic acid [ACD/IUPAC Name]
[(1-Benzyl-1H-benzimidazol-2-yl)sulfanyl]essigsäure [German] [ACD/IUPAC Name]
314036-23-2 [RN]
Acetic acid, 2-[[1-(phenylmethyl)-1H-benzimidazol-2-yl]thio]- [ACD/Index Name]
Acide [(1-benzyl-1H-benzimidazol-2-yl)sulfanyl]acétique [French] [ACD/IUPAC Name]
(1-Benzyl-1 H -benzoimidazol-2-ylsulfanyl)-acetic
(1-Benzyl-1 H -benzoimidazol-2-ylsulfanyl)-aceticacid
(1-benzyl-1 h-benzo[d]imidazol-2-ylsulfanyl)acetic acid
(1-Benzyl-1H-benzoimidazol-2-ylsulfanyl)-acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00478256 [DBID]
ChemDiv1_000701 [DBID]
MFCD00845351 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 545.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 283.7±32.9 °C
Index of Refraction: 1.665
Molar Refractivity: 85.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.76
ACD/LogD (pH 7.4): -0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 80 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 54.4±7.0 dyne/cm
Molar Volume: 229.2±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.09E-011  (Modified Grain method)
    Subcooled liquid VP: 9.99E-009 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):  14.95
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.931 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.124E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -11.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8063
   Biowin2 (Non-Linear Model)     :   0.7710
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9264  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8077  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0734
   Biowin6 (MITI Non-Linear Model):   0.0275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4008
 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):  1.33E-006 Pa (9.99E-009 mm Hg)
  Log Koa (Koawin est  ): 15.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25 
       Octanol/air (Koa) model:  340 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.7630 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2241
      Log Koc:  3.351 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.382E+009  hours   (3.076E+008 days)
    Half-Life from Model Lake : 8.053E+010  hours   (3.355E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.000306        1.21         1000       
   Water     15.8            360          1000       
   Soil      82.6            720          1000       
   Sediment  1.59            3.24e+003    0          
     Persistence Time: 792 hr




                    

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