ChemSpider 2D Image | 5-{4-[4-(3-Methylphenyl)-1,3-thiazol-2-yl]-1-piperazinyl}-2-nitro-N-(2-phenylethyl)aniline | C28H29N5O2S

5-{4-[4-(3-Methylphenyl)-1,3-thiazol-2-yl]-1-piperazinyl}-2-nitro-N-(2-phenylethyl)aniline

  • Molecular FormulaC28H29N5O2S
  • Average mass499.627 Da
  • Monoisotopic mass499.204193 Da
  • ChemSpider ID4101251

More details:

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

5-{4-[4-(3-Methylphenyl)-1,3-thiazol-2-yl]-1-piperazinyl}-2-nitro-N-(2-phenylethyl)anilin [German] [ACD/IUPAC Name]
5-{4-[4-(3-Methylphenyl)-1,3-thiazol-2-yl]-1-piperazinyl}-2-nitro-N-(2-phenylethyl)aniline [ACD/IUPAC Name]
5-{4-[4-(3-Méthylphényl)-1,3-thiazol-2-yl]-1-pipérazinyl}-2-nitro-N-(2-phényléthyl)aniline [French] [ACD/IUPAC Name]
Benzeneethanamine, N-[5-[4-[4-(3-methylphenyl)-2-thiazolyl]-1-piperazinyl]-2-nitrophenyl]- [ACD/Index Name]
(5-{4-[4-(3-methylphenyl)(1,3-thiazol-2-yl)]piperazinyl}-2-nitrophenyl)(2-phenylethyl)amine
{2-Nitro-5-[4-(4-m-tolyl-thiazol-2-yl)-piperazin-1-yl]-phenyl}-phenethyl-amine
5-{4-[4-(3-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl}-2-nitro-N-(2-phenylethyl)aniline

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

A3609/0152943 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 737.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.6±3.0 kJ/mol
Flash Point: 399.7±35.7 °C
Index of Refraction: 1.670
Molar Refractivity: 145.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.11
ACD/LogD (pH 5.5): 5.70
ACD/BCF (pH 5.5): 8930.76
ACD/KOC (pH 5.5): 15410.83
ACD/LogD (pH 7.4): 6.32
ACD/BCF (pH 7.4): 37359.25
ACD/KOC (pH 7.4): 64466.81
Polar Surface Area: 105 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 61.0±3.0 dyne/cm
Molar Volume: 389.7±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) =  8.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-015  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  7.539e-005
       log Kow used: 8.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7962e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.346E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.17  (KowWin est)
  Log Kaw used:  -14.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2022
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1532  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2020  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.0683
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7755
 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):  2.85E-010 Pa (2.14E-012 mm Hg)
  Log Koa (Koawin est  ): 23.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+004 
       Octanol/air (Koa) model:  3.52E+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 = 254.7050 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.504 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    :  8.561E+007
      Log Koc:  7.933 

 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 = 3.203 (BCF = 1594)
       log Kow used: 8.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.193E+013  hours   (2.164E+012 days)
    Half-Life from Model Lake : 5.665E+014  hours   (2.361E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       1.98e-005       1.01         1000       
   Water     0.591           4.32e+003    1000       
   Soil      52.6            8.64e+003    1000       
   Sediment  46.8            3.89e+004    0          
     Persistence Time: 1.49e+004 hr

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