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Search term: MF = 'C_{21}H_{16}BrN_{3}O_{2}S'
ChemSpider 2D Image | 2-Bromo-N-{[2-(phenylcarbamoyl)phenyl]carbamothioyl}benzamide | C21H16BrN3O2S

2-Bromo-N-{[2-(phenylcarbamoyl)phenyl]carbamothioyl}benzamide

  • Molecular FormulaC21H16BrN3O2S
  • Average mass454.340 Da
  • Monoisotopic mass453.014648 Da
  • ChemSpider ID1095443

More details:

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

2-Brom-N-{[2-(phenylcarbamoyl)phenyl]carbamothioyl}benzamid [German] [ACD/IUPAC Name]
2-Bromo-N-{[2-(phenylcarbamoyl)phenyl]carbamothioyl}benzamide [ACD/IUPAC Name]
2-Bromo-N-{[2-(phénylcarbamoyl)phényl]carbamothioyl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-bromo-N-[[[2-[(phenylamino)carbonyl]phenyl]amino]thioxomethyl]- [ACD/Index Name]
(2-bromophenyl)-N-({[2-(N-phenylcarbamoyl)phenyl]amino}thioxomethyl)carboxamide
2-({[(2-bromobenzoyl)amino]carbothioyl}amino)-N-phenylbenzamide
2-({[(2-BROMOPHENYL)FORMAMIDO]METHANETHIOYL}AMINO)-N-PHENYLBENZAMIDE
2-[(2-bromobenzoyl)carbamothioylamino]-N-phenylbenzamide
2-[3-(2-Bromo-benzoyl)-thioureido]-N-phenyl-benzamide
642945-88-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41572491 [DBID]

    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: 1.741
    Molar Refractivity: 118.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.69
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 611.64
    ACD/KOC (pH 5.5): 3430.73
    ACD/LogD (pH 7.4): 3.80
    ACD/BCF (pH 7.4): 408.46
    ACD/KOC (pH 7.4): 2291.08
    Polar Surface Area: 102 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 70.6±3.0 dyne/cm
    Molar Volume: 293.7±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.57E-016  (Modified Grain method)
    Subcooled liquid VP: 8.38E-013 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):  0.06596
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00021697 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.767E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -12.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1794
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9185  (months      )
   Biowin4 (Primary Survey Model) :   3.6599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0140
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8900
 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):  1.12E-010 Pa (8.38E-013 mm Hg)
  Log Koa (Koawin est  ): 17.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E+004 
       Octanol/air (Koa) model:  8.81E+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 =  57.9221 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.216 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    :  3520
      Log Koc:  3.547 

 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 = 3.201 (BCF = 1588)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.56E+011  hours   (6.5E+009 days)
    Half-Life from Model Lake : 1.702E+012  hours   (7.091E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       0.0348          4.43         1000       
   Water     6.9             1.44e+003    1000       
   Soil      68.6            2.88e+003    1000       
   Sediment  24.5            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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