ChemSpider 2D Image | 1-(4-Nitrophenyl)-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperazine | C19H17N5O4S

1-(4-Nitrophenyl)-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperazine

  • Molecular FormulaC19H17N5O4S
  • Average mass411.434 Da
  • Monoisotopic mass411.100128 Da
  • ChemSpider ID4182770

More details:

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

1-(4-Nitrophenyl)-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperazin [German] [ACD/IUPAC Name]
1-(4-Nitrophenyl)-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperazine [ACD/IUPAC Name]
1-(4-Nitrophényl)-4-[4-(4-nitrophényl)-1,3-thiazol-2-yl]pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-(4-nitrophenyl)-4-[4-(4-nitrophenyl)-2-thiazolyl]- [ACD/Index Name]
1-(4-Nitro-phenyl)-4-[4-(4-nitro-phenyl)-thiazol-2-yl]-piperazine
345987-74-8 [RN]
4-(4-nitrophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazole
4-(4-nitrophenyl)-2-[4-(4-nitrophenyl)piperazinyl]-1,3-thiazole
MFCD01580824

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

ZINC04687477 [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: 656.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.7±3.0 kJ/mol
    Flash Point: 351.0±34.3 °C
    Index of Refraction: 1.676
    Molar Refractivity: 108.6±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 3.86
    ACD/BCF (pH 5.5): 496.11
    ACD/KOC (pH 5.5): 2874.27
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 548.57
    ACD/KOC (pH 7.4): 3178.17
    Polar Surface Area: 139 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 67.6±3.0 dyne/cm
    Molar Volume: 288.6±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-012  (Modified Grain method)
    Subcooled liquid VP: 3.61E-010 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):  0.05292
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13248 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.442E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -14.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4689
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4412  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4614  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9039
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0807
 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):  4.81E-008 Pa (3.61E-010 mm Hg)
  Log Koa (Koawin est  ): 19.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62.3 
       Octanol/air (Koa) model:  1.33E+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 =  64.4117 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.993 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    :  3.424E+005
      Log Koc:  5.534 

 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 = 3.178 (BCF = 1508)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.394E+013  hours   (9.976E+011 days)
    Half-Life from Model Lake : 2.612E+014  hours   (1.088E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       2.88e-007       3.99         1000       
   Water     2.83            4.32e+003    1000       
   Soil      82.1            8.64e+003    1000       
   Sediment  15              3.89e+004    0          
     Persistence Time: 9.57e+003 hr

    Click to predict properties on the Chemicalize site


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