ChemSpider 2D Image | 6-chloro-N-(oxolan-2-ylmethyl)pyridine-3-sulfonamide | C10H13ClN2O3S

6-chloro-N-(oxolan-2-ylmethyl)pyridine-3-sulfonamide

  • Molecular FormulaC10H13ClN2O3S
  • Average mass276.740 Da
  • Monoisotopic mass276.033539 Da
  • ChemSpider ID4324578

More details:






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

3-Pyridinesulfonamide, 6-chloro-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
6-Chlor-N-(tetrahydro-2-furanylmethyl)-3-pyridinsulfonamid [German] [ACD/IUPAC Name]
6-chloro-N-(oxolan-2-ylmethyl)pyridine-3-sulfonamide
6-Chloro-N-(tetrahydro-2-furanylmethyl)-3-pyridinesulfonamide [ACD/IUPAC Name]
6-Chloro-N-(tétrahydro-2-furanylméthyl)-3-pyridinesulfonamide [French] [ACD/IUPAC Name]
6-Chloro-N-(tetrahydrofuran-2-ylmethyl)pyridine-3-sulfonamide
622798-72-5 [RN]
6-CHLORO-N-[(OXOLAN-2-YL)METHYL]PYRIDINE-3-SULFONAMIDE
6-chloro-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide
6-Chloro-pyridine-3-sulfonic acid (tetrahydro-furan-2-ylmethyl)-amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/42309677 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 441.5±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 220.8±30.9 °C
Index of Refraction: 1.557
Molar Refractivity: 64.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.74
ACD/KOC (pH 5.5): 136.35
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.65
ACD/KOC (pH 7.4): 134.58
Polar Surface Area: 77 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 201.0±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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.51E-007  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  3374
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44603 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.026E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -8.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0686
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1582  (months      )
   Biowin4 (Primary Survey Model) :   3.2546  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0087
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2367
 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):  0.0018 Pa (1.35E-005 mm Hg)
  Log Koa (Koawin est  ): 9.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00167 
       Octanol/air (Koa) model:  0.00045 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0568 
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  0.0347 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.1607 E-12 cm3/molecule-sec
      Half-Life =     0.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.256 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  426.4
      Log Koc:  2.630 

 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: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  8.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.13E+007  hours   (4.708E+005 days)
    Half-Life from Model Lake : 1.233E+008  hours   (5.136E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00101         8.51         1000       
   Water     45.2            1.44e+003    1000       
   Soil      54.7            2.88e+003    1000       
   Sediment  0.0936          1.3e+004     0          
     Persistence Time: 1.25e+003 hr




                    

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