InChI=1/C15H9Cl2N3O/c16-11-8-13-14(9-12(11)17)20(19-18-13)15(21)7-6-10-4-2-1-3-5-10/h1-9H

Inherent Properties, Identifiers and References

ChemSpider ID:	288503
Empirical Formula:	C₁₅H₉Cl₂N₃O
Molecular Weight:	318.1575
Nominal Mass:	317 Da
Average Mass:	318.1575 Da
Monoisotopic Mass:	317.012267 Da

Systematic Name:

1-(5,6-dichloro-1H-benzotriazol-1-yl)-3-phenylprop-2-en-1-one

SMILES:

Clc1cc2n(nnc2cc1Cl)C(=O)C=Cc3ccccc3 Copy

InChI:

InChI=1/C15H9Cl2N3O/c16-11-8-13-14(9-12(11)17)20(19-18-13)15(21)7-6-10-4-2-1-3-5-10/h1-9H Copy

InChIKey:

PDURQTMDEIKOGS-UHFFFAOYAK

Std. InChI:

InChI=1S/C15H9Cl2N3O/c16-11-8-13-14(9-12(11)17)20(19-18-13)15(21)7-6-10-4-2-1-3-5-10/h1-9H Copy

Std. InChIKey:

PDURQTMDEIKOGS-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	4.68	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	47.78 Å²
Index of Refraction:	1.672	Molar Refractivity:	84.14 cm³
Molar Volume:	224.6 cm³	Polarizability:	33.35 10^-24cm³
Surface Tension:	52.9 dyne/cm	Density:	1.41 g/cm³
Flash Point:	263.3 °C	Enthalpy of Vaporization:	78.29 kJ/mol
Boiling Point:	511.8 °C at 760 mmHg	Vapour Pressure:	1.37E-10 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-008  (Modified Grain method)
    Subcooled liquid VP: 7.95E-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):  2.52
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.679 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.791E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -7.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3593
   Biowin2 (Non-Linear Model)     :   0.0232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1049  (months      )
   Biowin4 (Primary Survey Model) :   3.0629  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1521
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5653
 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):  0.000106 Pa (7.95E-007 mm Hg)
  Log Koa (Koawin est  ): 11.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0283 
       Octanol/air (Koa) model:  0.109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.506 
       Mackay model           :  0.694 
       Octanol/air (Koa) model:  0.897 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7785 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  24.4385 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.893 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.252 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.6 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.595E+004
      Log Koc:  4.819 

 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 = 2.529 (BCF = 337.9)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  8.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.22E+006  hours   (5.083E+004 days)
    Half-Life from Model Lake : 1.331E+007  hours   (5.546E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.00884         8.13         1000       
   Water     8.44            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  4.01            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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