InChI=1/C17H13ClN4/c18-15-10-12-16(13-11-15)22-20-17(19-21-22)9-5-4-8-14-6-2-1-3-7-14/h1-13H

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Inherent Properties, Identifiers and References

ChemSpider ID:	2103758
Empirical Formula:	C₁₇H₁₃ClN₄
Molecular Weight:	308.7649
Nominal Mass:	308 Da
Average Mass:	308.7649 Da
Monoisotopic Mass:	308.082874 Da

Systematic Name:

2-(4-chlorophenyl)-5-(4-phenylbuta-1,3-dienyl)tetrazole

SMILES:

Clc1ccc(cc1)n2nc(nn2)C=CC=Cc3ccccc3

InChI:

InChI=1/C17H13ClN4/c18-15-10-12-16(13-11-15)22-20-17(19-21-22)9-5-4-8-14-6-2-1-3-7-14/h1-13H

InChIKey:

NQWRDROMEIVPGD-UHFFFAOYAW

Original Reference(s)

Data Source	External ID(s)
ChemDB	4768136
PubChem	2825626

Predicted Properties

LogP:	ACD/LogP: 4.52 XLogP: 5.40	# 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:	4	Polar Surface Area:	43.6 Å²
Index of Refraction:	1.632	Molar Refractivity:	90.96 cm³
Molar Volume:	254.9 cm³	Polarizability:	36.06 10^-24cm³
Surface Tension:	47.2 dyne/cm	Density:	1.21 g/cm³
Flash Point:	257.4 °C	Enthalpy of Vaporization:	77.08 kJ/mol
Boiling Point:	501.9 °C at 760 mmHg	Vapour Pressure:	3.33E-10 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-008  (Modified Grain method)
    Subcooled liquid VP: 8.16E-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):  3.273
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.160E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -8.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5462
   Biowin2 (Non-Linear Model)     :   0.1691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3322  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2418  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1016
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5010
 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):  0.000109 Pa (8.16E-007 mm Hg)
  Log Koa (Koawin est  ): 12.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0276 
       Octanol/air (Koa) model:  1.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.499 
       Mackay model           :  0.688 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.9162 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.886 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.148 Min
   Fraction sorbed to airborne particulates (phi): 0.594 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.35E+006
      Log Koc:  6.371 

 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 = 2.476 (BCF = 299.5)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.157E+007  hours   (8.987E+005 days)
    Half-Life from Model Lake : 2.353E+008  hours   (9.804E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.000736        0.208        1000       
   Water     11.2            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  3.59            8.1e+003     0          
     Persistence Time: 1.8e+003 hr