ChemSpider 2D Image | 2-[(3-Bromobenzyl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide | C20H20BrN3O2S

2-[(3-Bromobenzyl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide

  • Molecular FormulaC20H20BrN3O2S
  • Average mass446.361 Da
  • Monoisotopic mass445.045959 Da
  • ChemSpider ID2170621

More details:

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

2-[(3-Brombenzyl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamid [German] [ACD/IUPAC Name]
2-[(3-Bromobenzyl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide [ACD/IUPAC Name]
2-[(3-Bromobenzyl)sulfanyl]-N-(1,5-diméthyl-3-oxo-2-phényl-2,3-dihydro-1H-pyrazol-4-yl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[(3-bromophenyl)methyl]thio]-N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)- [ACD/Index Name]
2-(3-Bromo-benzylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-acetamide
2-[(3-bromobenzyl)thio]-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide
2-[(3-bromophenyl)methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
2-{[(3-bromophenyl)methyl]sulfanyl}-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide
443635-63-0 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.691
    Molar Refractivity: 113.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 139.83
    ACD/KOC (pH 5.5): 1195.16
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 139.84
    ACD/KOC (pH 7.4): 1195.20
    Polar Surface Area: 78 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 65.7±5.0 dyne/cm
    Molar Volume: 296.2±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.36E-014  (Modified Grain method)
    Subcooled liquid VP: 2.85E-011 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):  2.883
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5274.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.296E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -12.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7629
   Biowin2 (Non-Linear Model)     :   0.3735
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0446  (months      )
   Biowin4 (Primary Survey Model) :   3.2606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2539
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5130
 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):  3.8E-009 Pa (2.85E-011 mm Hg)
  Log Koa (Koawin est  ): 15.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  789 
       Octanol/air (Koa) model:  1.89E+003 
   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 =  50.6764 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.533 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  5.589E+004
      Log Koc:  4.747 

 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 = 1.767 (BCF = 58.5)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  5.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.459E+011  hours   (1.025E+010 days)
    Half-Life from Model Lake : 2.683E+012  hours   (1.118E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.00141         4.19         1000       
   Water     9.99            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.406           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

    Click to predict properties on the Chemicalize site


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