ChemSpider 2D Image | N-(3-Fluoro-2-methylphenyl)methanesulfonamide | C8H10FNO2S

N-(3-Fluoro-2-methylphenyl)methanesulfonamide

  • Molecular FormulaC8H10FNO2S
  • Average mass203.234 Da
  • Monoisotopic mass203.041626 Da
  • ChemSpider ID1240305

More details:

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

Methanesulfonamide, N-(3-fluoro-2-methylphenyl)- [ACD/Index Name]
N-(3-Fluor-2-methylphenyl)methansulfonamid [German] [ACD/IUPAC Name]
N-(3-Fluoro-2-methylphenyl)methanesulfonamide [ACD/IUPAC Name]
N-(3-Fluoro-2-méthylphényl)méthanesulfonamide [French] [ACD/IUPAC Name]
(3-fluoro-2-methylphenyl)(methylsulfonyl)amine
696632-08-3 [RN]
AC1LTDHP
AGN-PC-0K666W
AKOS001738878
FBYYLQHZBAOOSQ-UHFFFAOYSA-N
More...

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

A3608/0152906 [DBID]
AO-080/43378302 [DBID]
ZINC01426092 [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: 284.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 125.8±30.1 °C
Index of Refraction: 1.559
Molar Refractivity: 48.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.17
ACD/KOC (pH 5.5): 156.31
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.23
ACD/KOC (pH 7.4): 119.18
Polar Surface Area: 55 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 150.4±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000322  (Modified Grain method)
    Subcooled liquid VP: 0.00135 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):  935.8
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5546.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.201E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -4.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1045
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2683  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1914
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0984
 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):  0.18 Pa (0.00135 mm Hg)
  Log Koa (Koawin est  ): 6.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-005 
       Octanol/air (Koa) model:  3.48E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000602 
       Mackay model           :  0.00133 
       Octanol/air (Koa) model:  2.79E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.6996 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  121.2
      Log Koc:  2.083 

 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 = 0.791 (BCF = 6.175)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      557.9  hours   (23.25 days)
    Half-Life from Model Lake :       6206  hours   (258.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.10  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.243           3.85         1000       
   Water     32.4            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 772 hr

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