InChI=1/C14H11Cl2F3N2O2S/c1-24(22,23)21(8-9-2-4-11(15)5-3-9)13-12(16)6-10(7-20-13)14(17,18)19/h2-7H,8H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	2079462
Empirical Formula:	C₁₄H₁₁Cl₂F₃N₂O₂S
Molecular Weight:	399.2155
Nominal Mass:	398 Da
Average Mass:	399.2155 Da
Monoisotopic Mass:	397.987038 Da

Systematic Name:

N-(4-chlorobenzyl)-N-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methanesulfonamide

SMILES:

O=S(=O)(N(c1ncc(cc1Cl)C(F)(F)F)Cc2ccc(Cl)cc2)C Copy

InChI:

InChI=1/C14H11Cl2F3N2O2S/c1-24(22,23)21(8-9-2-4-11(15)5-3-9)13-12(16)6-10(7-20-13)14(17,18)19/h2-7H,8H2,1H3 Copy

InChIKey:

UIHSZIKWUBFFGD-UHFFFAOYAX

Std. InChI:

InChI=1S/C14H11Cl2F3N2O2S/c1-24(22,23)21(8-9-2-4-11(15)5-3-9)13-12(16)6-10(7-20-13)14(17,18)19/h2-7H,8H2,1H3 Copy

Std. InChIKey:

UIHSZIKWUBFFGD-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	3.71	# 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:	58.65 Å²
Index of Refraction:	1.575	Molar Refractivity:	85.86 cm³
Molar Volume:	259.7 cm³	Polarizability:	34.03 10^-24cm³
Surface Tension:	49.1 dyne/cm	Density:	1.536 g/cm³
Flash Point:	240 °C	Enthalpy of Vaporization:	73.62 kJ/mol
Boiling Point:	473.2 °C at 760 mmHg	Vapour Pressure:	4.02E-09 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-008  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  0.4386
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.362 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.509E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -6.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4823
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1766  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6479  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4505
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0131
 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):  0.000167 Pa (1.25E-006 mm Hg)
  Log Koa (Koawin est  ): 10.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.018 
       Octanol/air (Koa) model:  0.0162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.394 
       Mackay model           :  0.59 
       Octanol/air (Koa) model:  0.564 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4387 E-12 cm3/molecule-sec
      Half-Life =     0.935 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.221 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.492 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.583E+004
      Log Koc:  4.661 

 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 = 2.770 (BCF = 589.2)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.749E+004  hours   (4062 days)
    Half-Life from Model Lake : 1.064E+006  hours   (4.432E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              56.56  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.0262          22.4         1000       
   Water     3.9             4.32e+003    1000       
   Soil      90              8.64e+003    1000       
   Sediment  6.09            3.89e+004    0          
     Persistence Time: 7.66e+003 hr

SimBioSys LASSO