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Search term: MF = 'C_{22}H_{19}BrN_{2}OS'
ChemSpider 2D Image | N-[(4-Bromo-2-methylphenyl)carbamothioyl]-2,2-diphenylacetamide | C22H19BrN2OS

N-[(4-Bromo-2-methylphenyl)carbamothioyl]-2,2-diphenylacetamide

  • Molecular FormulaC22H19BrN2OS
  • Average mass439.368 Da
  • Monoisotopic mass438.040131 Da
  • ChemSpider ID1408002

More details:

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

Benzeneacetamide, N-[[(4-bromo-2-methylphenyl)amino]thioxomethyl]-α-phenyl- [ACD/Index Name]
N-[(4-Brom-2-methylphenyl)carbamothioyl]-2,2-diphenylacetamid [German] [ACD/IUPAC Name]
N-[(4-Bromo-2-methylphenyl)carbamothioyl]-2,2-diphenylacetamide [ACD/IUPAC Name]
N-[(4-Bromo-2-méthylphényl)carbamothioyl]-2,2-diphénylacétamide [French] [ACD/IUPAC Name]
1-(4-Bromo-2-methyl-phenyl)-3-diphenylacetyl-thiourea
445419-51-2 [RN]
AC1LXB2M
AGN-PC-0K97GT
AKOS000458962
MCULE-3042779961
More...

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

AN-465/41166873 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.683
    Molar Refractivity: 117.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.20
    ACD/LogD (pH 5.5): 5.19
    ACD/BCF (pH 5.5): 5158.94
    ACD/KOC (pH 5.5): 15812.27
    ACD/LogD (pH 7.4): 5.17
    ACD/BCF (pH 7.4): 5003.19
    ACD/KOC (pH 7.4): 15334.88
    Polar Surface Area: 73 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 58.9±3.0 dyne/cm
    Molar Volume: 309.8±3.0 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) =  6.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.5E-013  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  0.006587
       log Kow used: 6.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00021861 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.582E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.35  (KowWin est)
  Log Kaw used:  -10.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2139
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8781  (months      )
   Biowin4 (Primary Survey Model) :   3.3439  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0364
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5570
 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):  2.87E-008 Pa (2.15E-010 mm Hg)
  Log Koa (Koawin est  ): 16.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  105 
       Octanol/air (Koa) model:  1.66E+004 
   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 =  31.3308 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.097 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.404E+004
      Log Koc:  4.869 

 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 = 4.188 (BCF = 1.543e+004)
       log Kow used: 6.35 (estimated)

 Volatilization from Water:
    Henry LC:  8.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.517E+009  hours   (6.321E+007 days)
    Half-Life from Model Lake : 1.655E+010  hours   (6.895E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.19  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.41  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       0.011           8.19         1000       
   Water     1.82            1.44e+003    1000       
   Soil      44.4            2.88e+003    1000       
   Sediment  53.7            1.3e+004     0          
     Persistence Time: 5.44e+003 hr

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