ChemSpider 2D Image | N-(2-Furylmethyl)methanesulfonamide | C6H9NO3S

N-(2-Furylmethyl)methanesulfonamide

  • Molecular FormulaC6H9NO3S
  • Average mass175.206 Da
  • Monoisotopic mass175.030319 Da
  • ChemSpider ID209810

More details:

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

Methanesulfonamide, N-(2-furanylmethyl)- [ACD/Index Name]
N-(2-Furylmethyl)methanesulfonamide [ACD/IUPAC Name]
N-(2-Furylméthyl)méthanesulfonamide [French] [ACD/IUPAC Name]
N-(2-Furylmethyl)methansulfonamid [German] [ACD/IUPAC Name]
N-(furan-2-ylmethyl)methanesulfonamide
N-[(FURAN-2-YL)METHYL]METHANESULFONAMIDE
N-Furan-2-ylmethyl-methanesulfonamide
6341-33-9 [RN]
MFCD01212003
N-Furan-2-ylmethylmethanesulfonamide

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

BAS 03063373 [DBID]
NSC46207 [DBID]
ZINC00305138 [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: 293.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.4±3.0 kJ/mol
    Flash Point: 131.6±27.9 °C
    Index of Refraction: 1.519
    Molar Refractivity: 41.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.01
    ACD/LogD (pH 5.5): 0.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 34.62
    ACD/LogD (pH 7.4): 0.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 34.54
    Polar Surface Area: 68 Å2
    Polarizability: 16.2±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 134.9±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) =  0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00149  (Modified Grain method)
    Subcooled liquid VP: 0.00443 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):  2.306e+004
       log Kow used: 0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2509e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.490E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.47  (KowWin est)
  Log Kaw used:  -4.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6641
   Biowin2 (Non-Linear Model)     :   0.6273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8120  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1603
   Biowin6 (MITI Non-Linear Model):   0.0930
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4629
 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):  0.591 Pa (0.00443 mm Hg)
  Log Koa (Koawin est  ): 5.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08E-006 
       Octanol/air (Koa) model:  4.74E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000183 
       Mackay model           :  0.000406 
       Octanol/air (Koa) model:  3.79E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.3834 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000295 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  199.3
      Log Koc:  2.300 

 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: 0.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2073  hours   (86.39 days)
    Half-Life from Model Lake : 2.273E+004  hours   (947.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.329           2.33         1000       
   Water     46.7            360          1000       
   Soil      52.9            720          1000       
   Sediment  0.0878          3.24e+003    0          
     Persistence Time: 346 hr

    Click to predict properties on the Chemicalize site


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