ChemSpider 2D Image | (2-{[2-(4-Isopropoxyphenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)acetic acid | C20H22N2O4S

(2-{[2-(4-Isopropoxyphenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)acetic acid

  • Molecular FormulaC20H22N2O4S
  • Average mass386.465 Da
  • Monoisotopic mass386.130035 Da
  • ChemSpider ID2053137

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

(2-{[2-(4-Isopropoxyphenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)acetic acid [ACD/IUPAC Name]
(2-{[2-(4-Isopropoxyphenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)essigsäure [German] [ACD/IUPAC Name]
1H-Benzimidazole-1-acetic acid, 2-[[2-[4-(1-methylethoxy)phenoxy]ethyl]thio]- [ACD/Index Name]
Acide (2-{[2-(4-isopropoxyphénoxy)éthyl]sulfanyl}-1H-benzimidazol-1-yl)acétique [French] [ACD/IUPAC Name]
(2-([2-(4-ISOPROPOXYPHENOXY)ETHYL]THIO)-1H-BENZIMIDAZOL-1-YL)ACETIC ACID
(2-{[2-(4-isopropoxyphenoxy)ethyl]thio}-1H-benzimidazol-1-yl)acetic acid
{2-[2-(4-Isopropoxy-phenoxy)-ethylsulfanyl]-benzoimidazol-1-yl}-acetic acid
2-(2-((2-(4-isopropoxyphenoxy)ethyl)thio)-1H-benzo[d]imidazol-1-yl)acetic acid
2-[2-({2-[4-(propan-2-yloxy)phenoxy]ethyl}sulfanyl)-1H-1,3-benzodiazol-1-yl]acetic acid
2-[2-[2-(4-isopropoxyphenoxy)ethylthio]benzimidazol-1-yl]acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/11660012 [DBID]
BAS 05264565 [DBID]
ChemDiv1_000952 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 611.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.4±3.0 kJ/mol
    Flash Point: 323.4±34.3 °C
    Index of Refraction: 1.613
    Molar Refractivity: 106.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.13
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 23.79
    ACD/KOC (pH 5.5): 116.23
    ACD/LogD (pH 7.4): 1.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.79
    Polar Surface Area: 99 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 47.5±7.0 dyne/cm
    Molar Volume: 304.7±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.24E-013  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  2.63
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.747 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.593E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -13.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9001
   Biowin2 (Non-Linear Model)     :   0.9347
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5935  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8300  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2982
   Biowin6 (MITI Non-Linear Model):   0.0652
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3684
 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):  3.11E-008 Pa (2.33E-010 mm Hg)
  Log Koa (Koawin est  ): 17.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  96.6 
       Octanol/air (Koa) model:  8.32E+004 
   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 = 264.4962 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.116 Min
   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    :  3520
      Log Koc:  3.547 

 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: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.128E+012  hours   (4.702E+010 days)
    Half-Life from Model Lake : 1.231E+013  hours   (5.129E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       4.69e-005       0.971        1000       
   Water     10.7            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.59            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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