ChemSpider 2D Image | 1-[(4-Fluoro-1-naphthyl)sulfonyl]piperidine | C15H16FNO2S

1-[(4-Fluoro-1-naphthyl)sulfonyl]piperidine

  • Molecular FormulaC15H16FNO2S
  • Average mass293.356 Da
  • Monoisotopic mass293.088562 Da
  • ChemSpider ID485748

More details:

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

1-(4-Fluoro-naphthalene-1-sulfonyl)-piperidine
1-[(4-Fluor-1-naphthyl)sulfonyl]piperidin [German] [ACD/IUPAC Name]
1-[(4-fluoro-1-naphthalenyl)sulfonyl]piperidine
1-[(4-Fluoro-1-naphthyl)sulfonyl]piperidine [ACD/IUPAC Name]
1-[(4-Fluoro-1-naphtyl)sulfonyl]pipéridine [French] [ACD/IUPAC Name]
1-[(4-fluoronaphthalen-1-yl)sulfonyl]piperidine
Piperidine, 1-[(4-fluoro-1-naphthalenyl)sulfonyl]- [ACD/Index Name]
1-(4-fluoronaphthalen-1-yl)sulfonylpiperidine
1-(4-FLUORONAPHTHALEN-1-YLSULFONYL)PIPERIDINE
4-fluoro-1-(piperidylsulfonyl)naphthalene
More...

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

BAS 04850649 [DBID]
MLS000072739 [DBID]
SMR000012975 [DBID]
ZINC00269393 [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: 446.3±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 223.7±29.3 °C
Index of Refraction: 1.619
Molar Refractivity: 78.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 316.44
ACD/KOC (pH 5.5): 2144.44
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 316.44
ACD/KOC (pH 7.4): 2144.44
Polar Surface Area: 46 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 223.1±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-007  (Modified Grain method)
    Subcooled liquid VP: 3.19E-006 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):  7.863
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.227 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.744E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -5.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2021
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1439  (months      )
   Biowin4 (Primary Survey Model) :   3.4380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0047
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3366
 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):  0.000425 Pa (3.19E-006 mm Hg)
  Log Koa (Koawin est  ): 8.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00705 
       Octanol/air (Koa) model:  0.000151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.203 
       Mackay model           :  0.361 
       Octanol/air (Koa) model:  0.012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.6100 E-12 cm3/molecule-sec
      Half-Life =     0.374 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.486 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.282 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.817E+004
      Log Koc:  4.582 

 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 = 2.214 (BCF = 163.8)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4198  hours   (174.9 days)
    Half-Life from Model Lake : 4.594E+004  hours   (1914 days)

 Removal In Wastewater Treatment:
    Total removal:              21.13  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.179           8.97         1000       
   Water     12.7            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  2.21            1.3e+004     0          
     Persistence Time: 1.82e+003 hr

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