ChemSpider 2D Image | 1-(4-chlorobenzoyl)-3-(6-methyl-2-phenyl-1,2,3-benzotriazol-5-yl)thiourea | C21H16ClN5OS

1-(4-chlorobenzoyl)-3-(6-methyl-2-phenyl-1,2,3-benzotriazol-5-yl)thiourea

  • Molecular FormulaC21H16ClN5OS
  • Average mass421.903 Da
  • Monoisotopic mass421.076416 Da
  • ChemSpider ID1232819

More details:

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

1-(4-chlorobenzoyl)-3-(6-methyl-2-phenyl-1,2,3-benzotriazol-5-yl)thiourea
1-(4-chlorobenzoyl)-3-(6-methyl-2-phenyl-2H-1,2,3-benzotriazol-5-yl)thiourea
4-Chlor-N-[(6-methyl-2-phenyl-2H-benzotriazol-5-yl)carbamothioyl]benzamid [German] [ACD/IUPAC Name]
4-Chloro-N-[(6-methyl-2-phenyl-2H-benzotriazol-5-yl)carbamothioyl]benzamide [ACD/IUPAC Name]
4-Chloro-N-[(6-méthyl-2-phényl-2H-benzotriazol-5-yl)carbamothioyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-chloro-N-[[(6-methyl-2-phenyl-2H-1,2,3-benzotriazol-5-yl)amino]thioxomethyl]- [ACD/Index Name]
1-(4-Chloro-benzoyl)-3-(6-methyl-2-phenyl-2H-benzotriazol-5-yl)-thiourea
347340-35-6 [RN]
4-chloro-N-[(6-methyl-2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide
4-chloro-N-{[(6-methyl-2-phenyl-2H-1,2,3-benzotriazol-5-yl)amino]carbonothioyl}benzamide

    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: 1.714
    Molar Refractivity: 117.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.90
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1757.05
    ACD/KOC (pH 5.5): 7307.81
    ACD/LogD (pH 7.4): 4.47
    ACD/BCF (pH 7.4): 1389.66
    ACD/KOC (pH 7.4): 5779.79
    Polar Surface Area: 104 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 54.1±7.0 dyne/cm
    Molar Volume: 300.4±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.3E-015  (Modified Grain method)
    Subcooled liquid VP: 4.85E-012 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):  0.03701
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0035336 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.095E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -15.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9673
   Biowin2 (Non-Linear Model)     :   0.9405
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8990  (months      )
   Biowin4 (Primary Survey Model) :   3.4209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1517
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9053
 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):  6.47E-010 Pa (4.85E-012 mm Hg)
  Log Koa (Koawin est  ): 21.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64E+003 
       Octanol/air (Koa) model:  5.28E+008 
   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 =  20.9837 E-12 cm3/molecule-sec
      Half-Life =     0.510 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.117 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    :  5.788E+005
      Log Koc:  5.763 

 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 = 3.611 (BCF = 4085)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.661E+014  hours   (1.109E+013 days)
    Half-Life from Model Lake : 2.903E+015  hours   (1.209E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       5.05e-006       12.2         1000       
   Water     3.65            1.44e+003    1000       
   Soil      58.6            2.88e+003    1000       
   Sediment  37.7            1.3e+004     0          
     Persistence Time: 4.49e+003 hr

    Click to predict properties on the Chemicalize site


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