InChI=1/C14H14N2O4S/c17-16(18)13-8-4-5-9-14(13)21(19,20)15-11-10-12-6-2-1-3-7-12/h1-9,15H,10-11H2

Inherent Properties, Identifiers and References

ChemSpider ID:	681546
Empirical Formula:	C₁₄H₁₄N₂O₄S
Molecular Weight:	306.337
Nominal Mass:	306 Da
Average Mass:	306.337 Da
Monoisotopic Mass:	306.067427 Da

Systematic Name:

2-nitro-N-(2-phenylethyl)benzenesulfonamide

SMILES:

[O-][N+](=O)c1ccccc1S(=O)(=O)NCCc2ccccc2 Copy

InChI:

InChI=1/C14H14N2O4S/c17-16(18)13-8-4-5-9-14(13)21(19,20)15-11-10-12-6-2-1-3-7-12/h1-9,15H,10-11H2 Copy

InChIKey:

TYLQUNDUNLQKGK-UHFFFAOYAH

Std. InChI:

InChI=1S/C14H14N2O4S/c17-16(18)13-8-4-5-9-14(13)21(19,20)15-11-10-12-6-2-1-3-7-12/h1-9,15H,10-11H2 Copy

Std. InChIKey:

TYLQUNDUNLQKGK-UHFFFAOYSA-N

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Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	3.18	# 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:	6	#H bond donors:	1
#Freely Rotating Bonds:	5	Polar Surface Area:	91.58 Å²
Index of Refraction:	1.608	Molar Refractivity:	79.22 cm³
Molar Volume:	229 cm³	Polarizability:	31.4 10^-24cm³
Surface Tension:	54.5 dyne/cm	Density:	1.337 g/cm³
Flash Point:	254.4 °C	Enthalpy of Vaporization:	76.49 kJ/mol
Boiling Point:	497 °C at 760 mmHg	Vapour Pressure:	5.16E-10 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37E-009  (Modified Grain method)
    Subcooled liquid VP: 4.04E-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):  16.82
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.789 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.766E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -7.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4794
   Biowin2 (Non-Linear Model)     :   0.1864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2998  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2337  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3191
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1145
 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):  5.39E-005 Pa (4.04E-007 mm Hg)
  Log Koa (Koawin est  ): 10.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0557 
       Octanol/air (Koa) model:  0.0108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.668 
       Mackay model           :  0.817 
       Octanol/air (Koa) model:  0.464 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7300 E-12 cm3/molecule-sec
      Half-Life =     0.639 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.672 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.742 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.938E+004
      Log Koc:  4.287 

 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 = 1.497 (BCF = 31.38)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.614E+006  hours   (1.089E+005 days)
    Half-Life from Model Lake : 2.852E+007  hours   (1.188E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       0.0112          15.3         1000       
   Water     13.6            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.224           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

SimBioSys LASSO