ChemSpider 2D Image | (4-{4-[(5,5-Dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzoyl}-1-piperazinyl)(2-furyl)methanone | C21H22N4O5S2

(4-{4-[(5,5-Dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzoyl}-1-piperazinyl)(2-furyl)methanone

  • Molecular FormulaC21H22N4O5S2
  • Average mass474.553 Da
  • Monoisotopic mass474.103149 Da
  • ChemSpider ID3369145

More details:

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

(4-{4-[(5,5-Dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzoyl}-1-piperazinyl)(2-furyl)methanon [German] [ACD/IUPAC Name]
(4-{4-[(5,5-Dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzoyl}-1-piperazinyl)(2-furyl)methanone [ACD/IUPAC Name]
(4-{4-[(5,5-Dioxydo-3a,4,6,6a-tétrahydrothiéno[3,4-d][1,3]thiazol-2-yl)amino]benzoyl}-1-pipérazinyl)(2-furyl)méthanone [French] [ACD/IUPAC Name]
Methanone, 2-furanyl[4-[4-[(3a,4,6,6a-tetrahydro-5,5-dioxidothieno[3,4-d]thiazol-2-yl)amino]benzoyl]-1-piperazinyl]- [ACD/Index Name]
(4-(4-((5,5-dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yl)amino)benzoyl)piperazin-1-yl)(furan-2-yl)methanone
[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
[866809-11-2] [RN]
{4-[(5,5-dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl}[4-(furan-2-ylcarbonyl)piperazin-1-yl]methanone
{4-[4-(5,5-Dioxo-4,5,6,6a-tetrahydro-3aH-5λ*6*-thieno[3,4-d]thiazol-2-ylamino)-benzoyl]-piperazin-1-yl}-furan-2-yl-methanone
2-({4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl}amino)-3aH,4H,6H,6aH-5λ6-thieno[3,4-d][1,3]thiazole-5,5-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000120028 [DBID]
SMR000096945 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 773.0±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 112.5±3.0 kJ/mol
    Flash Point: 421.3±35.7 °C
    Index of Refraction: 1.760
    Molar Refractivity: 121.3±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -1.33
    ACD/LogD (pH 5.5): -0.32
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.57
    ACD/LogD (pH 7.4): -0.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 19.45
    Polar Surface Area: 146 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 72.6±7.0 dyne/cm
    Molar Volume: 294.6±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) =  -0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-015  (Modified Grain method)
    Subcooled liquid VP: 2.42E-012 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):  355.2
       log Kow used: -0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2105.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.485E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.99  (KowWin est)
  Log Kaw used:  -21.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7082
   Biowin2 (Non-Linear Model)     :   0.4368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9071  (months      )
   Biowin4 (Primary Survey Model) :   3.4656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4033
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8867
 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):  3.23E-010 Pa (2.42E-012 mm Hg)
  Log Koa (Koawin est  ): 20.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E+003 
       Octanol/air (Koa) model:  3.59E+007 
   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 = 148.3958 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.865 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    :  1.016E+004
      Log Koc:  4.007 

 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: -0.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.459E+019  hours   (3.108E+018 days)
    Half-Life from Model Lake : 8.137E+020  hours   (3.39E+019 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       1.52e-010       1.73         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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