ChemSpider 2D Image | N-(2,6-Dimethoxy-4-pyrimidinyl)-4-[(E)-(2-thienylmethylene)amino]benzenesulfonamide | C17H16N4O4S2

N-(2,6-Dimethoxy-4-pyrimidinyl)-4-[(E)-(2-thienylmethylene)amino]benzenesulfonamide

  • Molecular FormulaC17H16N4O4S2
  • Average mass404.463 Da
  • Monoisotopic mass404.061310 Da
  • ChemSpider ID4219435

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzenesulfonamide, N-(2,6-dimethoxy-4-pyrimidinyl)-4-[[(1E)-2-thienylmethylene]amino]- [ACD/Index Name]
N-(2,6-Dimethoxy-4-pyrimidinyl)-4-[(E)-(2-thienylmethylen)amino]benzolsulfonamid [German] [ACD/IUPAC Name]
N-(2,6-Dimethoxy-4-pyrimidinyl)-4-[(E)-(2-thienylmethylene)amino]benzenesulfonamide [ACD/IUPAC Name]
N-(2,6-Diméthoxy-4-pyrimidinyl)-4-[(E)-(2-thiénylméthylène)amino]benzènesulfonamide [French] [ACD/IUPAC Name]
(E)-N-(2,6-dimethoxypyrimidin-4-yl)-4-((thiophen-2-ylmethylene)amino)benzenesulfonamide
{[4-((1E)-2-(2-thienyl)-1-azavinyl)phenyl]sulfonyl}(2,6-dimethoxypyrimidin-4-yl)amine
328026-39-7 [RN]
benzenesulfonamide, N-(2,6-dimethoxy-4-pyrimidinyl)-4-[(2-thienylmethylene)amino]- [ACD/Index Name]
MFCD01961678
N-(2,6-dimethoxy-4-pyrimidinyl)-4-[(2-thienylmethylene)amino]benzenesulfonamide [ACD/IUPAC Name]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 624.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.5±3.0 kJ/mol
    Flash Point: 331.5±34.3 °C
    Index of Refraction: 1.660
    Molar Refractivity: 105.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 1.08
    ACD/BCF (pH 5.5): 1.30
    ACD/KOC (pH 5.5): 11.56
    ACD/LogD (pH 7.4): 1.05
    ACD/BCF (pH 7.4): 1.22
    ACD/KOC (pH 7.4): 10.81
    Polar Surface Area: 139 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 55.5±7.0 dyne/cm
    Molar Volume: 285.5±7.0 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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.19E-012  (Modified Grain method)
    Subcooled liquid VP: 1.37E-009 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):  6.221
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.864 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.151E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -10.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.946
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8188
   Biowin2 (Non-Linear Model)     :   0.8535
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1891  (months      )
   Biowin4 (Primary Survey Model) :   3.4184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0439
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3026
 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):  1.83E-007 Pa (1.37E-009 mm Hg)
  Log Koa (Koawin est  ): 13.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.4 
       Octanol/air (Koa) model:  21.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.5992 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 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    :  4034
      Log Koc:  3.606 

 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 = 1.702 (BCF = 50.41)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.226E+009  hours   (1.344E+008 days)
    Half-Life from Model Lake : 3.519E+010  hours   (1.466E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.00176         1.26         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.349           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

    Click to predict properties on the Chemicalize site


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