ChemSpider 2D Image | 4-(Diethylamino)-N-{[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl}benzamide | C21H21N5O3S2

4-(Diethylamino)-N-{[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl}benzamide

  • Molecular FormulaC21H21N5O3S2
  • Average mass455.553 Da
  • Monoisotopic mass455.108582 Da
  • ChemSpider ID1733186

More details:

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

4-(Diethylamino)-N-{[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl}benzamid [German] [ACD/IUPAC Name]
4-(Diethylamino)-N-{[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl}benzamide [ACD/IUPAC Name]
4-(Diéthylamino)-N-{[4-(4-nitrophényl)-1,3-thiazol-2-yl]carbamothioyl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-(diethylamino)-N-[[[4-(4-nitrophenyl)-2-thiazolyl]amino]thioxomethyl]- [ACD/Index Name]
1-[4-(diethylamino)benzoyl]-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiourea
351191-14-5 [RN]
4-(diethylamino)-N-((4-(4-nitrophenyl)thiazol-2-yl)carbamothioyl)benzamide
4-(diethylamino)-N-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide

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

ZINC03188325 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.701
    Molar Refractivity: 127.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 46.99
    ACD/KOC (pH 5.5): 301.88
    ACD/LogD (pH 7.4): 1.76
    ACD/BCF (pH 7.4): 4.44
    ACD/KOC (pH 7.4): 28.50
    Polar Surface Area: 163 Å2
    Polarizability: 50.6±0.5 10-24cm3
    Surface Tension: 68.8±3.0 dyne/cm
    Molar Volume: 329.4±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.52E-016  (Modified Grain method)
    Subcooled liquid VP: 8.35E-013 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):  0.01987
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00070135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.570E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -16.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4407
   Biowin2 (Non-Linear Model)     :   0.0568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6596  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2050  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4887
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5546
 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):  1.11E-010 Pa (8.35E-013 mm Hg)
  Log Koa (Koawin est  ): 22.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69E+004 
       Octanol/air (Koa) model:  2.88E+009 
   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 = 160.1641 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.801 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    :  3.904E+004
      Log Koc:  4.592 

 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 = 3.312 (BCF = 2052)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.697E+015  hours   (1.54E+014 days)
    Half-Life from Model Lake : 4.033E+016  hours   (1.681E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  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       1.06e-006       1.6          1000       
   Water     2.52            4.32e+003    1000       
   Soil      78.1            8.64e+003    1000       
   Sediment  19.3            3.89e+004    0          
     Persistence Time: 1.01e+004 hr

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