InChI=1/C9H7ClN4/c10-9-4-2-1-3-8(9)5-13-14-6-11-12-7-14/h1-7H

Inherent Properties, Identifiers and References

ChemSpider ID:	217150
Empirical Formula:	C₉H₇ClN₄
Molecular Weight:	206.6317
Nominal Mass:	206 Da
Average Mass:	206.6317 Da
Monoisotopic Mass:	206.035924 Da

Systematic Name:

N-(2-chlorobenzylidene)-4H-1,2,4-triazol-4-amine

SMILES:

Clc2c(C=Nn1cnnc1)cccc2 Copy

InChI:

InChI=1/C9H7ClN4/c10-9-4-2-1-3-8(9)5-13-14-6-11-12-7-14/h1-7H Copy

InChIKey:

GFKAHMLLWRSPFF-UHFFFAOYAH

Std. InChI:

InChI=1S/C9H7ClN4/c10-9-4-2-1-3-8(9)5-13-14-6-11-12-7-14/h1-7H Copy

Std. InChIKey:

GFKAHMLLWRSPFF-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	1.92	# 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:	43.07 Å²
Index of Refraction:	1.653	Molar Refractivity:	56.64 cm³
Molar Volume:	154.6 cm³	Polarizability:	22.45 10^-24cm³
Surface Tension:	51.5 dyne/cm	Density:	1.33 g/cm³
Flash Point:	181.2 °C	Enthalpy of Vaporization:	62.35 kJ/mol
Boiling Point:	375.9 °C at 760 mmHg	Vapour Pressure:	7.51E-06 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000134  (Modified Grain method)
    Subcooled liquid VP: 0.000785 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):  4731
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20295 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.701E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -5.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4668
   Biowin2 (Non-Linear Model)     :   0.1255
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5359  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3843  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1431
   Biowin6 (MITI Non-Linear Model):   0.0644
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1057
 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):  0.105 Pa (0.000785 mm Hg)
  Log Koa (Koawin est  ): 6.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E-005 
       Octanol/air (Koa) model:  9.29E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00103 
       Mackay model           :  0.00229 
       Octanol/air (Koa) model:  7.43E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6906 E-12 cm3/molecule-sec
      Half-Life =     2.898 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.778 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.867E+004
      Log Koc:  4.271 

 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 = 0.140 (BCF = 1.381)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.059E+004  hours   (441.2 days)
    Half-Life from Model Lake : 1.156E+005  hours   (4818 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.785           69.6         1000       
   Water     41.8            900          1000       
   Soil      57.3            1.8e+003     1000       
   Sediment  0.0901          8.1e+003     0          
     Persistence Time: 895 hr

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