ChemSpider 2D Image | N-Cyclopentyl-4-fluoro-3-methylbenzenesulfonamide | C12H16FNO2S

N-Cyclopentyl-4-fluoro-3-methylbenzenesulfonamide

  • Molecular FormulaC12H16FNO2S
  • Average mass257.324 Da
  • Monoisotopic mass257.088562 Da
  • ChemSpider ID814669

More details:

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

Benzenesulfonamide, N-cyclopentyl-4-fluoro-3-methyl- [ACD/Index Name]
N-Cyclopentyl-4-fluor-3-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
N-Cyclopentyl-4-fluoro-3-methylbenzenesulfonamide [ACD/IUPAC Name]
N-Cyclopentyl-4-fluoro-3-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]

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

MLS000066235 [DBID]
SMR000079875 [DBID]
ZINC00528852 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 376.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 181.5±30.7 °C
Index of Refraction: 1.557
Molar Refractivity: 65.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 124.26
ACD/KOC (pH 5.5): 1098.32
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 124.25
ACD/KOC (pH 7.4): 1098.27
Polar Surface Area: 55 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 202.2±5.0 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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-006  (Modified Grain method)
    Subcooled liquid VP: 7.05E-005 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):  28.95
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.564 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.836E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -4.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1303
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1487  (months      )
   Biowin4 (Primary Survey Model) :   3.4214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1214
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2626
 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):  0.0094 Pa (7.05E-005 mm Hg)
  Log Koa (Koawin est  ): 7.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000319 
       Octanol/air (Koa) model:  8.39E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0114 
       Mackay model           :  0.0249 
       Octanol/air (Koa) model:  0.000671 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8628 E-12 cm3/molecule-sec
      Half-Life =     0.489 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.871 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0181 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1409
      Log Koc:  3.149 

 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 = 1.889 (BCF = 77.45)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      574.3  hours   (23.93 days)
    Half-Life from Model Lake :       6400  hours   (266.7 days)

 Removal In Wastewater Treatment:
    Total removal:              10.30  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.05  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       0.298           11.7         1000       
   Water     14.6            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.885           1.3e+004     0          
     Persistence Time: 1.6e+003 hr

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