ChemSpider 2D Image | [2-(Allylsulfanyl)-1H-benzimidazol-1-yl]acetic acid | C12H12N2O2S

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

  • Molecular FormulaC12H12N2O2S
  • Average mass248.301 Da
  • Monoisotopic mass248.061951 Da
  • ChemSpider ID2053146

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

[2-(Allylsulfanyl)-1H-benzimidazol-1-yl]acetic acid [ACD/IUPAC Name]
[2-(Allylsulfanyl)-1H-benzimidazol-1-yl]essigsäure [German] [ACD/IUPAC Name]
1H-Benzimidazole-1-acetic acid, 2-(2-propen-1-ylthio)- [ACD/Index Name]
Acide [2-(allylsulfanyl)-1H-benzimidazol-1-yl]acétique [French] [ACD/IUPAC Name]
(2-allylsulfanylbenzo[d]imidazol-1-yl)acetic acid
(2-allylsulfanyl-benzo[d]imidazol-1-yl)acetic acid
(2-Allylsulfanylbenzoimidazol-1-yl)acetic acid
(2-Allylsulfanyl-benzoimidazol-1-yl)-acetic acid
[2-(allylthio)-1H-benzimidazol-1-yl]acetic acid
[2-(prop-2-en-1-ylsulfanyl)-1H-benzimidazol-1-yl]acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00805732 [DBID]
AH-034/08461054 [DBID]
BAS 00450558 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 456.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 230.1±31.5 °C
Index of Refraction: 1.637
Molar Refractivity: 69.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.59
ACD/LogD (pH 7.4): -0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 80 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 51.3±7.0 dyne/cm
Molar Volume: 192.5±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.49E-009  (Modified Grain method)
    Subcooled liquid VP: 3.59E-007 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):  685.6
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  374.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.093E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -10.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7020
   Biowin2 (Non-Linear Model)     :   0.5314
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0151  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8751  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3049
   Biowin6 (MITI Non-Linear Model):   0.1108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4725
 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):  4.79E-005 Pa (3.59E-007 mm Hg)
  Log Koa (Koawin est  ): 12.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0627 
       Octanol/air (Koa) model:  0.501 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.694 
       Mackay model           :  0.834 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.8057 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.764 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  189.6
      Log Koc:  2.278 

 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: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.137E+008  hours   (1.724E+007 days)
    Half-Life from Model Lake : 4.513E+009  hours   (1.881E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       0.000171        1.04         1000       
   Water     20.2            360          1000       
   Soil      79.7            720          1000       
   Sediment  0.0998          3.24e+003    0          
     Persistence Time: 735 hr




                    

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