ChemSpider 2D Image | 2,2'-Oxybis{N-[4-(5-methyl-2-furyl)-1,3-thiazol-2-yl]acetamide} | C20H18N4O5S2

2,2'-Oxybis{N-[4-(5-methyl-2-furyl)-1,3-thiazol-2-yl]acetamide}

  • Molecular FormulaC20H18N4O5S2
  • Average mass458.511 Da
  • Monoisotopic mass458.071869 Da
  • ChemSpider ID3570802

More details:

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

2,2'-Oxybis{N-[4-(5-methyl-2-furyl)-1,3-thiazol-2-yl]acetamid} [German] [ACD/IUPAC Name]
2,2'-Oxybis{N-[4-(5-methyl-2-furyl)-1,3-thiazol-2-yl]acetamide} [ACD/IUPAC Name]
2,2'-Oxybis{N-[4-(5-méthyl-2-furyl)-1,3-thiazol-2-yl]acétamide} [French] [ACD/IUPAC Name]
Acetamide, 2,2'-oxybis[N-[4-(5-methyl-2-furanyl)-2-thiazolyl]- [ACD/Index Name]
2,2-oxybis(n-(4-(5-methylfuran-2-yl)thiazol-2-yl)acetamide)
2,2'-oxybis(N-(4-(5-methylfuran-2-yl)thiazol-2-yl)acetamide)
476642-40-7 [RN]
N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-2-({[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]carbamoyl}methoxy)acetamide
N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-2-[2-[[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]acetamide

    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: 1.661
    Molar Refractivity: 117.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.64
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 277.38
    ACD/KOC (pH 5.5): 1943.69
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 121.63
    ACD/KOC (pH 7.4): 852.32
    Polar Surface Area: 176 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 63.3±3.0 dyne/cm
    Molar Volume: 317.0±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  723.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-017  (Modified Grain method)
    Subcooled liquid VP: 3.96E-014 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):  0.2134
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.824E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -19.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7115
   Biowin2 (Non-Linear Model)     :   0.4026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9191  (months      )
   Biowin4 (Primary Survey Model) :   3.4503  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1661
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8211
 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):  5.28E-012 Pa (3.96E-014 mm Hg)
  Log Koa (Koawin est  ): 23.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.68E+005 
       Octanol/air (Koa) model:  9.51E+010 
   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 = 183.8611 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.698 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    :  8.181E+004
      Log Koc:  4.913 

 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 = 2.717 (BCF = 521.7)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.205E+017  hours   (3.002E+016 days)
    Half-Life from Model Lake :  7.86E+018  hours   (3.275E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       4.39e-007       1.4          1000       
   Water     7.8             1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  6.7             1.3e+004     0          
     Persistence Time: 3.07e+003 hr

    Click to predict properties on the Chemicalize site


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