InChI=1/C18H14N4O8S2/c23-21(24)15-5-9-17(10-6-15)31(27,28)19-13-1-2-14(4-3-13)20-32(29,30)18-11-7-16(8-12-18)22(25)26/h1-12,19-20H

Inherent Properties, Identifiers and References

ChemSpider ID:	220434
Empirical Formula:	C₁₈H₁₄N₄O₈S₂
Molecular Weight:	478.4558
Nominal Mass:	478 Da
Average Mass:	478.4558 Da
Monoisotopic Mass:	478.025303 Da

Systematic Name:

N,N'-benzene-1,4-diylbis(4-nitrobenzenesulfonamide)

SMILES:

O=S(=O)(Nc1ccc(cc1)NS(=O)(=O)c2ccc([N+]([O-])=O)cc2)c3ccc([N+]([O-])=O)cc3 Copy

InChI:

InChI=1/C18H14N4O8S2/c23-21(24)15-5-9-17(10-6-15)31(27,28)19-13-1-2-14(4-3-13)20-32(29,30)18-11-7-16(8-12-18)22(25)26/h1-12,19-20H Copy

InChIKey:

DTDAIIAKZFZSRC-UHFFFAOYAU

Std. InChI:

InChI=1S/C18H14N4O8S2/c23-21(24)15-5-9-17(10-6-15)31(27,28)19-13-1-2-14(4-3-13)20-32(29,30)18-11-7-16(8-12-18)22(25)26/h1-12,19-20H Copy

Std. InChIKey:

DTDAIIAKZFZSRC-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	2.94	# of Rule of 5 Violations:	1
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:	12	#H bond donors:	2
#Freely Rotating Bonds:	6	Polar Surface Area:	183.16 Å²
Index of Refraction:	1.704	Molar Refractivity:	113.17 cm³
Molar Volume:	291.3 cm³	Polarizability:	44.86 10^-24cm³
Surface Tension:	83 dyne/cm	Density:	1.642 g/cm³
Flash Point:	381.2 °C	Enthalpy of Vaporization:	103.38 kJ/mol
Boiling Point:	706.7 °C at 760 mmHg	Vapour Pressure:	8.05E-20 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.44E-016  (Modified Grain method)
    Subcooled liquid VP: 8.28E-013 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):  1.32
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0042578 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.025E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -14.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0903
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8027  (months      )
   Biowin4 (Primary Survey Model) :   2.9407  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9878
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7372
 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):  1.1E-010 Pa (8.28E-013 mm Hg)
  Log Koa (Koawin est  ): 17.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E+004 
       Octanol/air (Koa) model:  3.11E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.9918 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.834 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.571E+004
      Log Koc:  4.746 

 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 = 1.538 (BCF = 34.52)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.157E+012  hours   (3.399E+011 days)
    Half-Life from Model Lake : 8.899E+013  hours   (3.708E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.00186         3.67         1000       
   Water     11.3            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.229           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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