ChemSpider 2D Image | 1-{3-[(E)-Benzylideneamino]-5,5-dimethyl-2-thioxo-1,3-thiazolidin-4-yl}-1-hydroxy-3-(4-nitrophenyl)urea | C19H19N5O4S2

1-{3-[(E)-Benzylideneamino]-5,5-dimethyl-2-thioxo-1,3-thiazolidin-4-yl}-1-hydroxy-3-(4-nitrophenyl)urea

  • Molecular FormulaC19H19N5O4S2
  • Average mass445.515 Da
  • Monoisotopic mass445.087830 Da
  • ChemSpider ID7895988

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(5,5-Dimethyl-3-{[(E)-phenylmethylene]amino}-2-thioxo-1,3-thiazolidin-4-yl)-1-hydroxy-3-(4-nitrophenyl)urea
1-{3-[(E)-Benzylidenamino]-5,5-dimethyl-2-thioxo-1,3-thiazolidin-4-yl}-1-hydroxy-3-(4-nitrophenyl)harnstoff [German] [ACD/IUPAC Name]
1-{3-[(E)-Benzylideneamino]-5,5-dimethyl-2-thioxo-1,3-thiazolidin-4-yl}-1-hydroxy-3-(4-nitrophenyl)urea [ACD/IUPAC Name]
1-{3-[(E)-Benzylidèneamino]-5,5-diméthyl-2-thioxo-1,3-thiazolidin-4-yl}-1-hydroxy-3-(4-nitrophényl)urée [French] [ACD/IUPAC Name]
Urea, N-[5,5-dimethyl-3-[[(1E)-phenylmethylene]amino]-2-thioxo-4-thiazolidinyl]-N-hydroxy-N'-(4-nitrophenyl)- [ACD/Index Name]
1-(5,5-dimethyl-3-{[(E)-phenylmethylidene]amino}-2-thioxo-1,3-thiazolidin-4-yl)-1-hydroxy-3-(4-nitrophenyl)urea
1-[3-[(E)-benzylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea

    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: 1.694
    Molar Refractivity: 119.1±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 280.46
    ACD/KOC (pH 5.5): 1965.96
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 246.34
    ACD/KOC (pH 7.4): 1726.79
    Polar Surface Area: 171 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 60.6±7.0 dyne/cm
    Molar Volume: 310.5±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-019  (Modified Grain method)
    Subcooled liquid VP: 2.89E-016 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):  0.1054
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1741 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.92E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.413E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -12.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1746
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8549  (months      )
   Biowin4 (Primary Survey Model) :   2.9480  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6558
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4395
 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):  3.85E-014 Pa (2.89E-016 mm Hg)
  Log Koa (Koawin est  ): 17.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79E+007 
       Octanol/air (Koa) model:  4.7E+004 
   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 =  73.1628 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.754 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.069E+004
      Log Koc:  4.487 

 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 = 3.068 (BCF = 1168)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  9.92E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.246E+011  hours   (5.191E+009 days)
    Half-Life from Model Lake : 1.359E+012  hours   (5.662E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.0628          3.51         1000       
   Water     9.13            1.44e+003    1000       
   Soil      68.9            2.88e+003    1000       
   Sediment  21.9            1.3e+004     0          
     Persistence Time: 2.23e+003 hr

    Click to predict properties on the Chemicalize site


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