ChemSpider 2D Image | 1-{2-[(4-Fluorobenzyl)sulfanyl]-4,5-dihydro-1H-imidazol-1-yl}ethanone | C12H13FN2OS

1-{2-[(4-Fluorobenzyl)sulfanyl]-4,5-dihydro-1H-imidazol-1-yl}ethanone

  • Molecular FormulaC12H13FN2OS
  • Average mass252.308 Da
  • Monoisotopic mass252.073257 Da
  • ChemSpider ID39687

More details:

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

1-{2-[(4-Fluorbenzyl)sulfanyl]-4,5-dihydro-1H-imidazol-1-yl}ethanon [German] [ACD/IUPAC Name]
1-{2-[(4-Fluorobenzyl)sulfanyl]-4,5-dihydro-1H-imidazol-1-yl}ethanone [ACD/IUPAC Name]
1-{2-[(4-Fluorobenzyl)sulfanyl]-4,5-dihydro-1H-imidazol-1-yl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[2-[[(4-fluorophenyl)methyl]thio]-4,5-dihydro-1H-imidazol-1-yl]- [ACD/Index Name]
1-(2-((4-fluorobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)ethanone
1-[2-[(4-FLUOROPHENYL)METHYLSULFANYL]-4,5-DIHYDROIMIDAZOL-1-YL]ETHANONE
2-Imidazoline, 1-acetyl-2-((p-fluorobenzyl)thio)-
61076-82-2 [RN]

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

BRN 0656665 [DBID]
MLS000117083 [DBID]
SMR000094037 [DBID]
ZINC02000995 [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: 369.7±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 177.4±28.4 °C
Index of Refraction: 1.604
Molar Refractivity: 68.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.44
ACD/KOC (pH 5.5): 146.29
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.45
ACD/KOC (pH 7.4): 146.54
Polar Surface Area: 58 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 43.8±7.0 dyne/cm
Molar Volume: 198.1±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-006  (Modified Grain method)
    Subcooled liquid VP: 4.81E-005 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):  107.2
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  347.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.112E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -10.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0276
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1805  (months      )
   Biowin4 (Primary Survey Model) :   3.7026  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1226
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4404
 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):  0.00641 Pa (4.81E-005 mm Hg)
  Log Koa (Koawin est  ): 12.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000468 
       Octanol/air (Koa) model:  2.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0166 
       Mackay model           :  0.0361 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8126 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.166 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0263 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8038
      Log Koc:  3.905 

 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 = 1.402 (BCF = 25.21)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.924E+008  hours   (2.468E+007 days)
    Half-Life from Model Lake : 6.462E+009  hours   (2.693E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       8.61e-006       8.33         1000       
   Water     12.4            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.169           1.3e+004     0          
     Persistence Time: 2.54e+003 hr

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