ChemSpider 2D Image | 4-amino-N5-[2-(2-methoxyethylamino)-1-(5-methyl-2-furanyl)-2-oxoethyl]-N5-(thiophen-2-ylmethyl)isothiazole-3,5-dicarboxamide | C20H23N5O5S2

4-amino-N5-[2-(2-methoxyethylamino)-1-(5-methyl-2-furanyl)-2-oxoethyl]-N5-(thiophen-2-ylmethyl)isothiazole-3,5-dicarboxamide

  • Molecular FormulaC20H23N5O5S2
  • Average mass477.557 Da
  • Monoisotopic mass477.114044 Da
  • ChemSpider ID570034

More details:

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

3,5-Isothiazoledicarboxamide, 4-amino-N5-[2-[(2-methoxyethyl)amino]-1-(5-methyl-2-furanyl)-2-oxoethyl]-N5-(2-thienylmethyl)- [ACD/Index Name]
4-Amino-N5-{2-[(2-methoxyethyl)amino]-1-(5-methyl-2-furyl)-2-oxoethyl}-N5-(2-thienylmethyl)-1,2-thiazol-3,5-dicarboxamid [German] [ACD/IUPAC Name]
4-Amino-N5-{2-[(2-methoxyethyl)amino]-1-(5-methyl-2-furyl)-2-oxoethyl}-N5-(2-thienylmethyl)-1,2-thiazole-3,5-dicarboxamide [ACD/IUPAC Name]
4-Amino-N5-{2-[(2-méthoxyéthyl)amino]-1-(5-méthyl-2-furyl)-2-oxoéthyl}-N5-(2-thiénylméthyl)-1,2-thiazole-3,5-dicarboxamide [French] [ACD/IUPAC Name]
4-amino-N5-[2-(2-methoxyethylamino)-1-(5-methyl-2-furanyl)-2-oxoethyl]-N5-(thiophen-2-ylmethyl)isothiazole-3,5-dicarboxamide
4-Amino-5-N-[2-(2-methoxyethylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
4-Amino-isothiazole-3,5-dicarboxylic acid 3-amide 5-{[(2-methoxy-ethylcarbamoyl)-(5-methyl-furan-2-yl)-methyl]-thiophen-2-ylmethyl-amide}

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

ASN 04451571 [DBID]
MLS000073197 [DBID]
SMR000003485 [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: 646.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 344.8±31.5 °C
Index of Refraction: 1.647
Molar Refractivity: 122.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 0.59
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 2.38
ACD/KOC (pH 5.5): 64.70
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 2.38
ACD/KOC (pH 7.4): 64.70
Polar Surface Area: 210 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 66.9±3.0 dyne/cm
Molar Volume: 337.4±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) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  755.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  331.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-018  (Modified Grain method)
    Subcooled liquid VP: 5.36E-015 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):  31.33
       log Kow used: 0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2647e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.87E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.590E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -24.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6242
   Biowin2 (Non-Linear Model)     :   0.3875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7627  (months      )
   Biowin4 (Primary Survey Model) :   3.5884  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3686
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2534
 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):  7.15E-013 Pa (5.36E-015 mm Hg)
  Log Koa (Koawin est  ): 24.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.2E+006 
       Octanol/air (Koa) model:  1.29E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.9834 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1408
      Log Koc:  3.149 

 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: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.87E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.626E+023  hours   (6.774E+021 days)
    Half-Life from Model Lake : 1.774E+024  hours   (7.39E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.18e-011       1.25         1000       
   Water     48.3            1.44e+003    1000       
   Soil      51.6            2.88e+003    1000       
   Sediment  0.0954          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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