ChemSpider 2D Image | 1-[(2-Methoxy-5-methylphenyl)sulfonyl]-1H-benzotriazole | C14H13N3O3S

1-[(2-Methoxy-5-methylphenyl)sulfonyl]-1H-benzotriazole

  • Molecular FormulaC14H13N3O3S
  • Average mass303.336 Da
  • Monoisotopic mass303.067749 Da
  • ChemSpider ID677930

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

1-[(2-Methoxy-5-methylphenyl)sulfonyl]-1H-benzotriazol [German] [ACD/IUPAC Name]
1-[(2-Methoxy-5-methylphenyl)sulfonyl]-1H-benzotriazole [ACD/IUPAC Name]
1-[(2-Méthoxy-5-méthylphényl)sulfonyl]-1H-benzotriazole [French] [ACD/IUPAC Name]
1H-1,2,3-Benzotriazole, 1-[(2-methoxy-5-methylphenyl)sulfonyl]- [ACD/Index Name]
[(2-methoxy-5-methylphenyl)sulfonyl]benzotriazole
1-((2-methoxy-5-methylphenyl)sulfonyl)-1H-benzo[d][1,2,3]triazole
1-(2-methoxy-5-methylbenzenesulfonyl)-1H-1,2,3-benzotriazole
1-(2-METHOXY-5-METHYLPHENYL)SULFONYLBENZOTRIAZOLE
1-[(2-methoxy-5-methylphenyl)sulfonyl]-1H-1,2,3-benzotriazole
325992-00-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IFLab1_003657 [DBID]
ZINC00264015 [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: 521.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 269.1±32.9 °C
    Index of Refraction: 1.659
    Molar Refractivity: 80.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 47.00
    ACD/KOC (pH 5.5): 547.66
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 47.00
    ACD/KOC (pH 7.4): 547.66
    Polar Surface Area: 82 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 53.7±7.0 dyne/cm
    Molar Volume: 217.7±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-009  (Modified Grain method)
    Subcooled liquid VP: 2.68E-007 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):  80.8
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.208E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -9.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7897
   Biowin2 (Non-Linear Model)     :   0.8215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3959  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4187  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1043
   Biowin6 (MITI Non-Linear Model):   0.0232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1053
 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):  3.57E-005 Pa (2.68E-007 mm Hg)
  Log Koa (Koawin est  ): 12.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.084 
       Octanol/air (Koa) model:  0.748 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.752 
       Mackay model           :  0.87 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6015 E-12 cm3/molecule-sec
      Half-Life =     1.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.885 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.811 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.61E+004
      Log Koc:  4.417 

 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 = 1.250 (BCF = 17.76)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.749E+008  hours   (1.562E+007 days)
    Half-Life from Model Lake :  4.09E+009  hours   (1.704E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       0.000118        33.8         1000       
   Water     15.8            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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