InChI=1/C6H6FNO2S/c7-11(9,10)6-3-1-5(8)2-4-6/h1-4H,8H2

Inherent Properties, Identifiers and References

ChemSpider ID:	60187
Empirical Formula:	C₆H₆FNO₂S
Molecular Weight:	175.1807
Nominal Mass:	175 Da
Average Mass:	175.1807 Da
Monoisotopic Mass:	175.010327 Da

Systematic Name:

4-aminobenzenesulfonyl fluoride

SMILES:

O=S(F)(=O)c1ccc(N)cc1 Copy

InChI:

InChI=1/C6H6FNO2S/c7-11(9,10)6-3-1-5(8)2-4-6/h1-4H,8H2 Copy

InChIKey:

BPUKPIBWYZWYQV-UHFFFAOYAT

Std. InChI:

InChI=1S/C6H6FNO2S/c7-11(9,10)6-3-1-5(8)2-4-6/h1-4H,8H2 Copy

Std. InChIKey:

BPUKPIBWYZWYQV-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	1.30	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.3	ACD/LogD (pH 7.4):	1.3
ACD/BCF (pH 5.5):	5.71	ACD/BCF (pH 7.4):	5.71
ACD/KOC (pH 5.5):	121.07	ACD/KOC (pH 7.4):	121.08
#H bond acceptors:	3	#H bond donors:	2
#Freely Rotating Bonds:	2	Polar Surface Area:	45.76 Å²
Index of Refraction:	1.555	Molar Refractivity:	39.3 cm³
Molar Volume:	122.4 cm³	Polarizability:	15.58 10^-24cm³
Surface Tension:	46.8 dyne/cm	Density:	1.43 g/cm³
Flash Point:	125.7 °C	Enthalpy of Vaporization:	52.32 kJ/mol
Boiling Point:	284.2 °C at 760 mmHg	Vapour Pressure:	0.00302 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000476  (Modified Grain method)
    MP  (exp database):  68.5 deg C
    Subcooled liquid VP: 0.00122 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):  2009
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1379e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.461E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -6.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4304
   Biowin2 (Non-Linear Model)     :   0.2001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6771  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0835
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1765
 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):  0.163 Pa (0.00122 mm Hg)
  Log Koa (Koawin est  ): 8.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-005 
       Octanol/air (Koa) model:  5.58E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000666 
       Mackay model           :  0.00147 
       Octanol/air (Koa) model:  0.00445 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0144 E-12 cm3/molecule-sec
      Half-Life =     0.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.23
      Log Koc:  1.605 

 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 = 0.617 (BCF = 4.144)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.406E+005  hours   (5860 days)
    Half-Life from Model Lake : 1.534E+006  hours   (6.393E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.0541          11.2         1000       
   Water     29.4            900          1000       
   Soil      70.5            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

Medical Subject Headings Classification

SimBioSys LASSO

RSC Databases