ChemSpider 2D Image | [2-Chloro-5-(methylsulfanyl)phenyl]{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl}methanone | C23H24ClN5O3S

[2-Chloro-5-(methylsulfanyl)phenyl]{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl}methanone

  • Molecular FormulaC23H24ClN5O3S
  • Average mass485.986 Da
  • Monoisotopic mass485.128845 Da
  • ChemSpider ID4456700

More details:

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

[2-Chlor-5-(methylsulfanyl)phenyl]{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl}methanon [German] [ACD/IUPAC Name]
[2-Chloro-5-(methylsulfanyl)phenyl]{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl}methanone [ACD/IUPAC Name]
[2-Chloro-5-(méthylsulfanyl)phényl]{4-[3-(3,5-diméthyl-1H-pyrazol-1-yl)-4-nitrophényl]-1-pipérazinyl}méthanone [French] [ACD/IUPAC Name]
Methanone, [2-chloro-5-(methylthio)phenyl][4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl]- [ACD/Index Name]
(2-Chloro-5-methylsulfanyl-phenyl)-{4-[3-(3,5-dimethyl-pyrazol-1-yl)-4-nitro-phenyl]-piperazin-1-yl}-methanone
[2-chloro-5-(methylsulfanyl)phenyl]{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl}methanone
4-[3-(3,5-dimethylpyrazolyl)-4-nitrophenyl]piperazinyl 2-chloro-5-methylthiophenyl ketone

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

A3770/0159919 [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: 708.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.6±3.0 kJ/mol
Flash Point: 382.3±32.9 °C
Index of Refraction: 1.677
Molar Refractivity: 131.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2688.40
ACD/KOC (pH 5.5): 9917.77
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2688.69
ACD/KOC (pH 7.4): 9918.83
Polar Surface Area: 112 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 55.2±7.0 dyne/cm
Molar Volume: 349.4±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-014  (Modified Grain method)
    Subcooled liquid VP: 8.81E-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):  0.05879
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03924 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.642E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -19.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1429
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2903  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6532  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6535
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3942
 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):  1.17E-009 Pa (8.81E-012 mm Hg)
  Log Koa (Koawin est  ): 23.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E+003 
       Octanol/air (Koa) model:  8.59E+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 = 247.1212 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.519 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    :  8.756E+004
      Log Koc:  4.942 

 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 = 2.713 (BCF = 516.4)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.865E+017  hours   (2.861E+016 days)
    Half-Life from Model Lake :  7.49E+018  hours   (3.121E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       5.96e-010       1.04         1000       
   Water     3.65            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  4.68            3.89e+004    0          
     Persistence Time: 8.5e+003 hr

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