ChemSpider 2D Image | N-{4-[(Tetrahydro-2-furanylmethyl)sulfamoyl]phenyl}acetamide | C13H18N2O4S

N-{4-[(Tetrahydro-2-furanylmethyl)sulfamoyl]phenyl}acetamide

  • Molecular FormulaC13H18N2O4S
  • Average mass298.358 Da
  • Monoisotopic mass298.098724 Da
  • ChemSpider ID2129369

More details:






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

Acetamide, N-[4-[[[(tetrahydro-2-furanyl)methyl]amino]sulfonyl]phenyl]- [ACD/Index Name]
N-{4-[(Tetrahydro-2-furanylmethyl)sulfamoyl]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{4-[(Tetrahydro-2-furanylmethyl)sulfamoyl]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[(Tétrahydro-2-furanylméthyl)sulfamoyl]phényl}acétamide [French] [ACD/IUPAC Name]
154585-99-6 [RN]
AC1MEDJG
AGN-PC-0JUNWJ
ARONIS021107
MFCD00922301
MLS001180779
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/09992003 [DBID]
IFLab1_005891 [DBID]
SDCCGMLS-0065596.P001 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.570
    Molar Refractivity: 75.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.55
    ACD/LogD (pH 5.5): 1.06
    ACD/BCF (pH 5.5): 3.79
    ACD/KOC (pH 5.5): 90.35
    ACD/LogD (pH 7.4): 1.06
    ACD/BCF (pH 7.4): 3.79
    ACD/KOC (pH 7.4): 90.32
    Polar Surface Area: 93 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 228.9±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) =  1.16
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  486.69  (Adapted Stein & Brown method)
        Melting Pt (deg C):  206.38  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.13E-010  (Modified Grain method)
        Subcooled liquid VP: 5.95E-008 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):  1270
           log Kow used: 1.16 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  14572 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.61E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.204E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.16  (KowWin est)
      Log Kaw used:  -13.182  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.342
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4683
       Biowin2 (Non-Linear Model)     :   0.1228
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4770  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6130  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1069
       Biowin6 (MITI Non-Linear Model):   0.0219
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7449
     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):  7.93E-006 Pa (5.95E-008 mm Hg)
      Log Koa (Koawin est  ): 14.342
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.378 
           Octanol/air (Koa) model:  54 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.932 
           Mackay model           :  0.968 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  32.8617 E-12 cm3/molecule-sec
          Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.906 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  60.63
          Log Koc:  1.783 
    
     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 = 0.197 (BCF = 1.574)
           log Kow used: 1.16 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.61E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.281E+011  hours   (2.617E+010 days)
        Half-Life from Model Lake : 6.852E+012  hours   (2.855E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.90  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.81  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       4.3e-007        7.81         1000       
       Water     38.6            900          1000       
       Soil      61.3            1.8e+003     1000       
       Sediment  0.0848          8.1e+003     0          
         Persistence Time: 1.09e+003 hr
    
    
    
    
                        

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