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ChemSpider 2D Image | 1H-Benzotriazol-1-yl(3-chlorophenyl)methanone | C13H8ClN3O

1H-Benzotriazol-1-yl(3-chlorophenyl)methanone

  • Molecular FormulaC13H8ClN3O
  • Average mass257.675 Da
  • Monoisotopic mass257.035583 Da
  • ChemSpider ID650135

More details:

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

1H-Benzotriazol-1-yl(3-chlorophenyl)methanone [ACD/IUPAC Name]
1H-Benzotriazol-1-yl(3-chlorophényl)méthanone [French] [ACD/IUPAC Name]
1H-Benzotriazol-1-yl(3-chlorphenyl)methanon [German] [ACD/IUPAC Name]
Benzotriazol-1-yl-(3-chloro-phenyl)-methanone
Methanone, 1H-1,2,3-benzotriazol-1-yl(3-chlorophenyl)- [ACD/Index Name]
1-(3-chlorobenzoyl)-1H-1,2,3-benzotriazole
1H-1,2,3-benzotriazole, 1-(3-chlorobenzoyl)-
92133-96-5 [RN]
benzotriazol-1-yl-(3-chlorophenyl)methanone
benzotriazolyl 3-chlorophenyl ketone
More...

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

BAS 00628198 [DBID]
ZINC00183536 [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: 447.7±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 224.6±29.3 °C
    Index of Refraction: 1.694
    Molar Refractivity: 70.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 72.31
    ACD/KOC (pH 5.5): 745.43
    ACD/LogD (pH 7.4): 2.75
    ACD/BCF (pH 7.4): 72.31
    ACD/KOC (pH 7.4): 745.44
    Polar Surface Area: 48 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 55.5±7.0 dyne/cm
    Molar Volume: 183.2±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-007  (Modified Grain method)
    Subcooled liquid VP: 1.03E-005 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):  29.63
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.401 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.566E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -6.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4425
   Biowin2 (Non-Linear Model)     :   0.0650
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4231  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3106  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0175
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3296
 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):  0.00137 Pa (1.03E-005 mm Hg)
  Log Koa (Koawin est  ): 9.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  0.00139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0731 
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  0.1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5781 E-12 cm3/molecule-sec
      Half-Life =     6.778 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    81.331 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.197E+004
      Log Koc:  4.078 

 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 = 1.878 (BCF = 75.53)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  9.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.709E+004  hours   (4046 days)
    Half-Life from Model Lake : 1.059E+006  hours   (4.414E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       0.0748          163          1000       
   Water     12.1            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.615           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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