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ChemSpider 2D Image | Butyl 4-[[2-[(5-phenyl-1H-imidazol-2-yl)thio]acetyl]amino]benzoate | C22H23N3O3S

Butyl 4-[[2-[(5-phenyl-1H-imidazol-2-yl)thio]acetyl]amino]benzoate

  • Molecular FormulaC22H23N3O3S
  • Average mass409.501 Da
  • Monoisotopic mass409.146027 Da
  • ChemSpider ID1491036

More details:

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

4-({2-[(5-Phényl-1H-imidazol-2-yl)sulfanyl]acétyl}amino)benzoate de butyle [French] [ACD/IUPAC Name]
400751-61-3 [RN]
Benzoic acid, 4-[[2-[(4-phenyl-1H-imidazol-2-yl)thio]acetyl]amino]-, butyl ester
Benzoic acid, 4-[[2-[(5-phenyl-1H-imidazol-2-yl)thio]acetyl]amino]-, butyl ester [ACD/Index Name]
Butyl 4-({[(4-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl}amino)benzoate
Butyl 4-({[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl}amino)benzoate [ACD/IUPAC Name]
Butyl 4-[[2-[(5-phenyl-1H-imidazol-2-yl)thio]acetyl]amino]benzoate
Butyl-4-({[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl}amino)benzoat [German] [ACD/IUPAC Name]
4-[2-(4-Phenyl-1H-imidazol-2-ylsulfanyl)-acetylamino]-benzoic acid butyl ester
benzoic acid, 4-[[[(4-phenyl-1H-imidazol-2-yl)thio]acetyl]amino]-, butyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00537220 [DBID]
ZINC02335718 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.638
    Molar Refractivity: 113.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.02
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1163.26
    ACD/KOC (pH 5.5): 5231.39
    ACD/LogD (pH 7.4): 4.42
    ACD/BCF (pH 7.4): 1336.57
    ACD/KOC (pH 7.4): 6010.81
    Polar Surface Area: 109 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 63.9±5.0 dyne/cm
    Molar Volume: 317.0±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.61E-016  (Modified Grain method)
    Subcooled liquid VP: 5.04E-013 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):  0.1629
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49618 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.525E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -15.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1734
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7006  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9653  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2445
   Biowin6 (MITI Non-Linear Model):   0.0463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5894
 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):  6.72E-011 Pa (5.04E-013 mm Hg)
  Log Koa (Koawin est  ): 20.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E+004 
       Octanol/air (Koa) model:  4.93E+007 
   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 =  55.8422 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.298 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    :  1.933E+004
      Log Koc:  4.286 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.101 (BCF = 1261)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.118E+014  hours   (4.657E+012 days)
    Half-Life from Model Lake : 1.219E+015  hours   (5.081E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.000258        4.6          1000       
   Water     8.43            900          1000       
   Soil      74.7            1.8e+003     1000       
   Sediment  16.9            8.1e+003     0          
     Persistence Time: 2.2e+003 hr

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