InChI=1/C14H10Cl2N2OS/c1-2-20-13-5-6-14(18-12(13)8-17)19-9-3-4-10(15)11(16)7-9/h3-7H,2H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	110937
Empirical Formula:	C₁₄H₁₀Cl₂N₂OS
Molecular Weight:	325.213
Nominal Mass:	324 Da
Average Mass:	325.213 Da
Monoisotopic Mass:	323.989088 Da

Systematic Name:

6-(3,4-dichlorophenoxy)-3-(ethylsulfanyl)pyridine-2-carbonitrile

SMILES:

Clc2ccc(Oc1nc(C#N)c(SCC)cc1)cc2Cl Copy

InChI:

InChI=1/C14H10Cl2N2OS/c1-2-20-13-5-6-14(18-12(13)8-17)19-9-3-4-10(15)11(16)7-9/h3-7H,2H2,1H3 Copy

InChIKey:

WJVVIWDVGVHEHR-UHFFFAOYAI

Std. InChI:

InChI=1S/C14H10Cl2N2OS/c1-2-20-13-5-6-14(18-12(13)8-17)19-9-3-4-10(15)11(16)7-9/h3-7H,2H2,1H3 Copy

Std. InChIKey:

WJVVIWDVGVHEHR-UHFFFAOYSA-N

Patents

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Identifiers

Predicted Properties

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

ACD/LogP:	5.53	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.53	ACD/LogD (pH 7.4):	5.53
ACD/BCF (pH 5.5):	9343.38	ACD/BCF (pH 7.4):	9343.38
ACD/KOC (pH 5.5):	24192.27	ACD/KOC (pH 7.4):	24192.27
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	71.21 Å²
Index of Refraction:	1.645	Molar Refractivity:	82.49 cm³
Molar Volume:	227.5 cm³	Polarizability:	32.7 10^-24cm³
Surface Tension:	65 dyne/cm	Density:	1.42 g/cm³
Flash Point:	231.9 °C	Enthalpy of Vaporization:	72.05 kJ/mol
Boiling Point:	459.9 °C at 760 mmHg	Vapour Pressure:	1.22E-08 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-008  (Modified Grain method)
    Subcooled liquid VP: 1.64E-006 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):  0.3855
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1816 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.028E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -7.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5122
   Biowin2 (Non-Linear Model)     :   0.4046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7126  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0410  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0813
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3199
 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):  0.000219 Pa (1.64E-006 mm Hg)
  Log Koa (Koawin est  ): 12.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0137 
       Octanol/air (Koa) model:  1.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.331 
       Mackay model           :  0.523 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.4915 E-12 cm3/molecule-sec
      Half-Life =     1.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.115 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.427 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.404E+004
      Log Koc:  4.381 

 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 = 2.987 (BCF = 971.2)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.653E+006  hours   (1.522E+005 days)
    Half-Life from Model Lake : 3.986E+007  hours   (1.661E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.000715        30.2         1000       
   Water     3.23            4.32e+003    1000       
   Soil      87              8.64e+003    1000       
   Sediment  9.76            3.89e+004    0          
     Persistence Time: 8.99e+003 hr

Medical Subject Headings Classification

SimBioSys LASSO

RSC Databases