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ChemSpider 2D Image | 3-[2-(2-Chlorophenyl)-2-oxoethyl]-1,2,3-benzotriazin-4(3H)-one | C15H10ClN3O2

3-[2-(2-Chlorophenyl)-2-oxoethyl]-1,2,3-benzotriazin-4(3H)-one

  • Molecular FormulaC15H10ClN3O2
  • Average mass299.712 Da
  • Monoisotopic mass299.046143 Da
  • ChemSpider ID2257061

More details:

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

1,2,3-Benzotriazin-4(3H)-one, 3-[2-(2-chlorophenyl)-2-oxoethyl]- [ACD/Index Name]
3-[2-(2-Chlorophenyl)-2-oxoethyl]-1,2,3-benzotriazin-4(3H)-one [ACD/IUPAC Name]
3-[2-(2-Chlorophényl)-2-oxoéthyl]-1,2,3-benzotriazin-4(3H)-one [French] [ACD/IUPAC Name]
3-[2-(2-Chloro-phenyl)-2-oxo-ethyl]-3H-benzo[d][1,2,3]triazin-4-one
3-[2-(2-Chlorphenyl)-2-oxoethyl]-1,2,3-benzotriazin-4(3H)-on [German] [ACD/IUPAC Name]
3-[2-(2-chlorophenyl)-2-oxoethyl]benzo[d]1,2,3-triazin-4-one

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

A3891/0165473 [DBID]
BAS 13029229 [DBID]
ZINC04512001 [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: 459.1±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 231.4±30.4 °C
Index of Refraction: 1.680
Molar Refractivity: 80.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 172.78
ACD/KOC (pH 5.5): 1390.60
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 172.78
ACD/KOC (pH 7.4): 1390.60
Polar Surface Area: 62 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 56.5±7.0 dyne/cm
Molar Volume: 212.7±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-009  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  6.947
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.947E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -10.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4293
   Biowin2 (Non-Linear Model)     :   0.0238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3078  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2278  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0595
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6955
 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):  2.88E-005 Pa (2.16E-007 mm Hg)
  Log Koa (Koawin est  ): 14.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.79 
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4481 E-12 cm3/molecule-sec
      Half-Life =     0.550 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  268.3
      Log Koc:  2.429 

 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 = 1.389 (BCF = 24.51)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.24E+008  hours   (3.017E+007 days)
    Half-Life from Model Lake : 7.898E+009  hours   (3.291E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       6.49e-005       13.2         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.65            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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