ChemSpider 2D Image | N-{4-[(Tetrahydro-2-furanylmethyl)sulfamoyl]phenyl}-2-thiophenecarboxamide | C16H18N2O4S2

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

  • Molecular FormulaC16H18N2O4S2
  • Average mass366.455 Da
  • Monoisotopic mass366.070801 Da
  • ChemSpider ID2235847

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

2-Thiophenecarboxamide, N-[4-[[[(tetrahydro-2-furanyl)methyl]amino]sulfonyl]phenyl]- [ACD/Index Name]
N-{4-[(Tetrahydro-2-furanylmethyl)sulfamoyl]phenyl}-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-{4-[(Tetrahydro-2-furanylmethyl)sulfamoyl]phenyl}-2-thiophenecarboxamide [ACD/IUPAC Name]
N-{4-[(Tétrahydro-2-furanylméthyl)sulfamoyl]phényl}-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
710973-94-7 [RN]
MFCD05240193
N-(4-{[(OXOLAN-2-YL)METHYL]SULFAMOYL}PHENYL)THIOPHENE-2-CARBOXAMIDE
N-(4-{[(oxolan-2-ylmethyl)amino]sulfonyl}phenyl)-2-thienylcarboxamide
N-(4-{[(tetrahydro-2-furanylmethyl)amino]sulfonyl}phenyl)-2-thiophenecarboxamide
N-(4-{[(tetrahydrofuran-2-ylmethyl)amino]sulfonyl}phenyl)thiophene-2-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 09536187 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.624
    Molar Refractivity: 93.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.69
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 18.99
    ACD/KOC (pH 5.5): 286.24
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 18.98
    ACD/KOC (pH 7.4): 286.13
    Polar Surface Area: 121 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 264.2±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-012  (Modified Grain method)
    Subcooled liquid VP: 5.99E-010 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):  30.51
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  158.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.125E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -14.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4359
   Biowin2 (Non-Linear Model)     :   0.0505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3265  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0714
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9517
 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):  7.99E-008 Pa (5.99E-010 mm Hg)
  Log Koa (Koawin est  ): 16.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.6 
       Octanol/air (Koa) model:  1.34E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.4471 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.097 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  313.2
      Log Koc:  2.496 

 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 = 1.291 (BCF = 19.53)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.441E+012  hours   (2.684E+011 days)
    Half-Life from Model Lake : 7.027E+013  hours   (2.928E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       3.41e-006       6.19         1000       
   Water     15.2            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.148           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


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