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Search term: MF = 'C_{19}H_{19}FN_{2}O_{2}S'
ChemSpider 2D Image | (4-Ethoxyphenyl){2-[(3-fluorobenzyl)sulfanyl]-4,5-dihydro-1H-imidazol-1-yl}methanone | C19H19FN2O2S

(4-Ethoxyphenyl){2-[(3-fluorobenzyl)sulfanyl]-4,5-dihydro-1H-imidazol-1-yl}methanone

  • Molecular FormulaC19H19FN2O2S
  • Average mass358.430 Da
  • Monoisotopic mass358.115112 Da
  • ChemSpider ID3363588

More details:

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

(4-Ethoxyphenyl){2-[(3-fluorbenzyl)sulfanyl]-4,5-dihydro-1H-imidazol-1-yl}methanon [German] [ACD/IUPAC Name]
(4-Ethoxyphenyl){2-[(3-fluorobenzyl)sulfanyl]-4,5-dihydro-1H-imidazol-1-yl}methanone [ACD/IUPAC Name]
(4-Éthoxyphényl){2-[(3-fluorobenzyl)sulfanyl]-4,5-dihydro-1H-imidazol-1-yl}méthanone [French] [ACD/IUPAC Name]
Methanone, (4-ethoxyphenyl)[2-[[(3-fluorophenyl)methyl]thio]-4,5-dihydro-1H-imidazol-1-yl]- [ACD/Index Name]
(4-ethoxyphenyl)(2-((3-fluorobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)methanone
(4-ethoxyphenyl)-[2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
1-(4-ethoxybenzoyl)-2-{[(3-fluorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
851864-93-2 [RN]

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

ZINC04119860 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 501.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 256.9±32.9 °C
    Index of Refraction: 1.603
    Molar Refractivity: 99.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 259.44
    ACD/KOC (pH 5.5): 1860.13
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 259.50
    ACD/KOC (pH 7.4): 1860.56
    Polar Surface Area: 67 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 44.2±7.0 dyne/cm
    Molar Volume: 288.7±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-009  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  0.768
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2395 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.150E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -11.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1090
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8878  (months      )
   Biowin4 (Primary Survey Model) :   3.6266  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0844
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6182
 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):  1.45E-005 Pa (1.09E-007 mm Hg)
  Log Koa (Koawin est  ): 16.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.206 
       Octanol/air (Koa) model:  7.93E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.882 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.5803 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.154 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.005E+005
      Log Koc:  5.002 

 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 = 2.776 (BCF = 597.6)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.524E+010  hours   (1.885E+009 days)
    Half-Life from Model Lake : 4.936E+011  hours   (2.056E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       1.28e-006       4.31         1000       
   Water     7.65            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  7.73            1.3e+004     0          
     Persistence Time: 3.1e+003 hr

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