ChemSpider 2D Image | {2-[(2-Chloro-6-fluorobenzyl)sulfanyl]-4,5-dihydro-1H-imidazol-1-yl}(2,3-dimethoxyphenyl)methanone | C19H18ClFN2O3S

{2-[(2-Chloro-6-fluorobenzyl)sulfanyl]-4,5-dihydro-1H-imidazol-1-yl}(2,3-dimethoxyphenyl)methanone

  • Molecular FormulaC19H18ClFN2O3S
  • Average mass408.874 Da
  • Monoisotopic mass408.071075 Da
  • ChemSpider ID2670258

More details:

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

{2-[(2-Chlor-6-fluorbenzyl)sulfanyl]-4,5-dihydro-1H-imidazol-1-yl}(2,3-dimethoxyphenyl)methanon [German] [ACD/IUPAC Name]
{2-[(2-Chloro-6-fluorobenzyl)sulfanyl]-4,5-dihydro-1H-imidazol-1-yl}(2,3-dimethoxyphenyl)methanone [ACD/IUPAC Name]
{2-[(2-Chloro-6-fluorobenzyl)sulfanyl]-4,5-dihydro-1H-imidazol-1-yl}(2,3-diméthoxyphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [2-[[(2-chloro-6-fluorophenyl)methyl]thio]-4,5-dihydro-1H-imidazol-1-yl](2,3-dimethoxyphenyl)- [ACD/Index Name]
(2-((2-chloro-6-fluorobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)(2,3-dimethoxyphenyl)methanone
[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2,3-dimethoxyphenyl)methanone
2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-1-(2,3-dimethoxybenzoyl)-4,5-dihydro-1H-imidazole
851802-81-8 [RN]

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

ZINC04120153 [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: 541.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 281.2±32.9 °C
    Index of Refraction: 1.608
    Molar Refractivity: 105.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 3.12
    ACD/BCF (pH 5.5): 138.99
    ACD/KOC (pH 5.5): 1190.03
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 139.00
    ACD/KOC (pH 7.4): 1190.09
    Polar Surface Area: 76 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 44.7±7.0 dyne/cm
    Molar Volume: 303.6±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-010  (Modified Grain method)
    Subcooled liquid VP: 1.83E-008 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):  0.6555
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.089996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.08E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.387E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -13.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0344
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5116  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0703
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7571
 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):  2.44E-006 Pa (1.83E-008 mm Hg)
  Log Koa (Koawin est  ): 17.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23 
       Octanol/air (Koa) model:  1.26E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.4440 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.649 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.825E+004
      Log Koc:  4.834 

 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 = 2.559 (BCF = 362.1)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  8.08E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.465E+012  hours   (6.105E+010 days)
    Half-Life from Model Lake : 1.598E+013  hours   (6.66E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       9.29e-008       5.3          1000       
   Water     3.83            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  2.99            3.89e+004    0          
     Persistence Time: 8.31e+003 hr

    Click to predict properties on the Chemicalize site


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