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Search term: MF = 'C_{23}H_{21}N_{5}O_{3}S'
ChemSpider 2D Image | 1-(3,4-dimethoxybenzoyl)-3-[2-(4-methylphenyl)-1,2,3-benzotriazol-5-yl]thiourea | C23H21N5O3S

1-(3,4-dimethoxybenzoyl)-3-[2-(4-methylphenyl)-1,2,3-benzotriazol-5-yl]thiourea

  • Molecular FormulaC23H21N5O3S
  • Average mass447.509 Da
  • Monoisotopic mass447.136505 Da
  • ChemSpider ID968115

More details:

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

1-(3,4-dimethoxybenzoyl)-3-[2-(4-methylphenyl)-1,2,3-benzotriazol-5-yl]thiourea
1-(3,4-dimethoxybenzoyl)-3-[2-(4-methylphenyl)-2H-1,2,3-benzotriazol-5-yl]thiourea
3,4-Dimethoxy-N-{[2-(4-methylphenyl)-2H-benzotriazol-5-yl]carbamothioyl}benzamid [German] [ACD/IUPAC Name]
3,4-Dimethoxy-N-{[2-(4-methylphenyl)-2H-benzotriazol-5-yl]carbamothioyl}benzamide [ACD/IUPAC Name]
3,4-Diméthoxy-N-{[2-(4-méthylphényl)-2H-benzotriazol-5-yl]carbamothioyl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4-dimethoxy-N-[[[2-(4-methylphenyl)-2H-1,2,3-benzotriazol-5-yl]amino]thioxomethyl]- [ACD/Index Name]
1-(3,4-Dimethoxy-benzoyl)-3-(2-p-tolyl-2H-benzotriazol-5-yl)-thiourea
3,4-dimethoxy-N-({[2-(4-methylphenyl)-2H-1,2,3-benzotriazol-5-yl]amino}carbonothioyl)benzamide
3,4-dimethoxy-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
335213-59-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15429903 [DBID]
BAS 02818609 [DBID]
ZINC00881486 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.670
    Molar Refractivity: 124.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.37
    ACD/LogD (pH 5.5): 3.86
    ACD/BCF (pH 5.5): 500.38
    ACD/KOC (pH 5.5): 2974.22
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 402.36
    ACD/KOC (pH 7.4): 2391.61
    Polar Surface Area: 122 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 49.4±7.0 dyne/cm
    Molar Volume: 334.4±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.64E-016  (Modified Grain method)
    Subcooled liquid VP: 8.44E-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):  0.1824
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0040824 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.789E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -18.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2733
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9107  (months      )
   Biowin4 (Primary Survey Model) :   3.6987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1490
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4289
 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):  1.13E-010 Pa (8.44E-013 mm Hg)
  Log Koa (Koawin est  ): 22.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E+004 
       Octanol/air (Koa) model:  1.12E+010 
   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 =  50.2819 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.553 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    :  1.811E+005
      Log Koc:  5.258 

 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 = 2.842 (BCF = 694.3)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.788E+016  hours   (2.412E+015 days)
    Half-Life from Model Lake : 6.314E+017  hours   (2.631E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       2.12e-007       5.1          1000       
   Water     7.44            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  9.26            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

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