Found 174 results

Search term: MF = 'C_{22}H_{19}BrN_{2}OS'
ChemSpider 2D Image | 1-{2-[(4-Bromobenzyl)sulfanyl]-4,5-dihydro-1H-imidazol-1-yl}-2-(1-naphthyl)ethanone | C22H19BrN2OS

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

  • Molecular FormulaC22H19BrN2OS
  • Average mass439.368 Da
  • Monoisotopic mass438.040131 Da
  • ChemSpider ID3846100

More details:

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

1-{2-[(4-Brombenzyl)sulfanyl]-4,5-dihydro-1H-imidazol-1-yl}-2-(1-naphthyl)ethanon [German] [ACD/IUPAC Name]
1-{2-[(4-Bromobenzyl)sulfanyl]-4,5-dihydro-1H-imidazol-1-yl}-2-(1-naphthyl)ethanone [ACD/IUPAC Name]
1-{2-[(4-Bromobenzyl)sulfanyl]-4,5-dihydro-1H-imidazol-1-yl}-2-(1-naphtyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[2-[[(4-bromophenyl)methyl]thio]-4,5-dihydro-1H-imidazol-1-yl]-2-(1-naphthalenyl)- [ACD/Index Name]
1-(2-((4-bromobenzyl)thio)-4,5-dihydro-1h-imidazol-1-yl)-2-(naphthalen-1-yl)ethan-1-one
1-(2-((4-bromobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)-2-(naphthalen-1-yl)ethanone
1-(2-{[(4-bromophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazol-1-yl)-2-(naphthalen-1-yl)ethan-1-one
1-[2-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-naphthalen-1-ylethanone
851800-80-1 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 593.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±3.0 kJ/mol
    Flash Point: 312.8±32.9 °C
    Index of Refraction: 1.672
    Molar Refractivity: 117.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 5.16
    ACD/BCF (pH 5.5): 4871.64
    ACD/KOC (pH 5.5): 15176.96
    ACD/LogD (pH 7.4): 5.16
    ACD/BCF (pH 7.4): 4873.43
    ACD/KOC (pH 7.4): 15182.54
    Polar Surface Area: 58 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 51.6±7.0 dyne/cm
    Molar Volume: 312.4±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) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-012  (Modified Grain method)
    Subcooled liquid VP: 9.72E-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):  0.007205
       log Kow used: 6.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0077001 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.787E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  -12.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6929
   Biowin2 (Non-Linear Model)     :   0.1625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9632  (months      )
   Biowin4 (Primary Survey Model) :   3.1972  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2831
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1507
 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):  1.3E-007 Pa (9.72E-010 mm Hg)
  Log Koa (Koawin est  ): 19.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.1 
       Octanol/air (Koa) model:  2.83E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.6036 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.535 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.84E+006
      Log Koc:  6.584 

 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 = 4.153 (BCF = 1.423e+004)
       log Kow used: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.901E+011  hours   (1.209E+010 days)
    Half-Life from Model Lake : 3.165E+012  hours   (1.319E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.09  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.31  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       1.49e-005       3.07         1000       
   Water     1.83            1.44e+003    1000       
   Soil      46.6            2.88e+003    1000       
   Sediment  51.6            1.3e+004     0          
     Persistence Time: 5.65e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement