ChemSpider 2D Image | N-(2-Hydroxy-1-{4-[(4-methoxy-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-4,5-dihydro-1,3-thiazol-2-yl}ethyl)-2-(nitrosomethylene)-2,3-dihydro-1,3-thiazole-4-carboxamide | C16H17N5O6S2


  • Molecular FormulaC16H17N5O6S2
  • Average mass439.466 Da
  • Monoisotopic mass439.062012 Da
  • ChemSpider ID4576669

More details:

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

4-Thiazolecarboxamide, N-[1-[4-[(2,5-dihydro-4-methoxy-2-oxo-1H-pyrrol-1-yl)carbonyl]-4,5-dihydro-2-thiazolyl]-2-hydroxyethyl]-2,3-dihydro-2-(nitrosomethylene)- [ACD/Index Name]
N-(2-Hydroxy-1-{4-[(4-methoxy-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-4,5-dihydro-1,3-thiazol-2-yl}ethyl)-2-(nitrosomethylen)-2,3-dihydro-1,3-thiazol-4-carboxamid [German] [ACD/IUPAC Name]
N-(2-Hydroxy-1-{4-[(4-methoxy-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-4,5-dihydro-1,3-thiazol-2-yl}ethyl)-2-(nitrosomethylene)-2,3-dihydro-1,3-thiazole-4-carboxamide [ACD/IUPAC Name]
N-(2-Hydroxy-1-{4-[(4-méthoxy-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-4,5-dihydro-1,3-thiazol-2-yl}éthyl)-2-(nitrosométhylène)-2,3-dihydro-1,3-thiazole-4-carboxamide [French] [ACD/IUPAC Name]
12656-40-5 [RN]
4-Thiazolecarboxamide, N-(1-(4-((2,5-dihydro-4-methoxy-2-oxo-1H-pyrrol-1-yl)carbonyl)-4,5-dihydro-2-thiazolyl)-2-hydroxyethyl)-2-((hydroxyimino)methyl)-
4-Thiazolecarboxamide, N-(1-(4-((2,5-dihydro-4-methoxy-2-oxo-1H-pyrrol-1-yl)carbonyl)-4,5-dihydro-2-thiazolyl)-2-hydroxyethyl)-2-((hydroxyimino)methyl)-

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

AIDS166728 [DBID]
AIDS-166728 [DBID]
NSC 102809 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.769
Molar Refractivity: 105.9±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -1.27
ACD/LogD (pH 5.5): -1.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.15
ACD/LogD (pH 7.4): -1.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.15
Polar Surface Area: 200 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 78.6±7.0 dyne/cm
Molar Volume: 255.2±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) =  -1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  712.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-020  (Modified Grain method)
    Subcooled liquid VP: 3.7E-017 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):  3203
       log Kow used: -1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.026E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.85  (KowWin est)
  Log Kaw used:  -22.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7137
   Biowin2 (Non-Linear Model)     :   0.1490
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3495  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5821  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2031
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3196
 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):  4.93E-015 Pa (3.7E-017 mm Hg)
  Log Koa (Koawin est  ): 20.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.08E+008 
       Octanol/air (Koa) model:  1.93E+008 
   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 = 214.7766 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.598 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.037500 E-17 cm3/molecule-sec
      Half-Life =     0.190 Days (at 7E11 mol/cm3)
      Half-Life =      4.556 Hrs
   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    :  1045
      Log Koc:  3.019 

 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: -1.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.789E+021  hours   (1.162E+020 days)
    Half-Life from Model Lake : 3.043E+022  hours   (1.268E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.63e-007       0.947        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr


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