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ChemSpider 2D Image | N-(5-Chloro-2-pyridinyl)-4-[(2-methoxyethyl)(methyl)sulfamoyl]-2-thiophenecarboxamide | C14H16ClN3O4S2

N-(5-Chloro-2-pyridinyl)-4-[(2-methoxyethyl)(methyl)sulfamoyl]-2-thiophenecarboxamide

  • Molecular FormulaC14H16ClN3O4S2
  • Average mass389.878 Da
  • Monoisotopic mass389.027069 Da
  • ChemSpider ID5004285

More details:

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

2-Thiophenecarboxamide, N-(5-chloro-2-pyridinyl)-4-[[(2-methoxyethyl)methylamino]sulfonyl]- [ACD/Index Name]
N-(5-Chlor-2-pyridinyl)-4-[(2-methoxyethyl)(methyl)sulfamoyl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-pyridinyl)-4-[(2-methoxyethyl)(methyl)sulfamoyl]-2-thiophenecarboxamide [ACD/IUPAC Name]
N-(5-Chloro-2-pyridinyl)-4-[(2-méthoxyéthyl)(méthyl)sulfamoyl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
N-(5-CHLOROPYRIDIN-2-YL)-4-[(2-METHOXYETHYL)(METHYL)SULFAMOYL]THIOPHENE-2-CARBOXAMIDE

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

ASN 15760312 [DBID]
ZINC06681468 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.616
Molar Refractivity: 93.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.16
ACD/KOC (pH 5.5): 398.64
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.16
ACD/KOC (pH 7.4): 398.60
Polar Surface Area: 125 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 267.9±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-012  (Modified Grain method)
    Subcooled liquid VP: 7.91E-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):  265.5
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9262 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.091E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -15.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0877
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8539  (months      )
   Biowin4 (Primary Survey Model) :   3.2969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2062
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3346
 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):  1.05E-007 Pa (7.91E-010 mm Hg)
  Log Koa (Koawin est  ): 17.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.4 
       Octanol/air (Koa) model:  3.32E+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 =  42.0492 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.052 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    :  183.5
      Log Koc:  2.264 

 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 = 0.314 (BCF = 2.061)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.058E+014  hours   (1.274E+013 days)
    Half-Life from Model Lake : 3.336E+015  hours   (1.39E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       6.65e-008       6.11         1000       
   Water     38.3            1.44e+003    1000       
   Soil      61.6            2.88e+003    1000       
   Sediment  0.0901          1.3e+004     0          
     Persistence Time: 1.4e+003 hr

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