ChemSpider 2D Image | DB2630000 | C6H6FNO2S

DB2630000

  • Molecular FormulaC6H6FNO2S
  • Average mass175.181 Da
  • Monoisotopic mass175.010330 Da
  • ChemSpider ID107334

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

206-946-2 [EINECS]
402-46-0 [RN]
4-FLOUROBENZENESULFONAMIDE
4-Fluorbenzolsulfonamid [German] [ACD/IUPAC Name]
4-Fluorobenzenesulfonamide [ACD/IUPAC Name]
4-Fluoro-benzenesulfonamide
4-Fluorobenzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-fluoro- [ACD/Index Name]
DB2630000
2-morpholino-5-nitrobenzonitrile
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00025384 [DBID]
542733_ALDRICH [DBID]
BRN 2832246 [DBID]
CCRIS 4693 [DBID]
SDCCGMLS-0064675.P001 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 307.9±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 140.0±28.4 °C
Index of Refraction: 1.554
Molar Refractivity: 39.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.56
ACD/KOC (pH 5.5): 47.90
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.56
ACD/KOC (pH 7.4): 47.78
Polar Surface Area: 69 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 122.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00103  (Modified Grain method)
    Subcooled liquid VP: 0.0035 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):  1.891e+004
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9494.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.255E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -4.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1458
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4051  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6085  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2412
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.467 Pa (0.0035 mm Hg)
  Log Koa (Koawin est  ): 5.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43E-006 
       Octanol/air (Koa) model:  4.53E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000232 
       Mackay model           :  0.000514 
       Octanol/air (Koa) model:  3.62E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5222 E-12 cm3/molecule-sec
      Half-Life =    20.483 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000373 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  240.8
      Log Koc:  2.382 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1573  hours   (65.55 days)
    Half-Life from Model Lake : 1.727E+004  hours   (719.7 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.09            492          1000       
   Water     48.2            900          1000       
   Soil      48.6            1.8e+003     1000       
   Sediment  0.096           8.1e+003     0          
     Persistence Time: 717 hr




                    

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