ChemSpider 2D Image | 1-ACETYL-4-(4-{4-[(2-ETHOXYPHENYL)THIO]-3-NITROPHENYL}PYRIDIN-2-YL)PIPERAZINE | C25H26N4O4S

1-ACETYL-4-(4-{4-[(2-ETHOXYPHENYL)THIO]-3-NITROPHENYL}PYRIDIN-2-YL)PIPERAZINE

  • Molecular FormulaC25H26N4O4S
  • Average mass478.563 Da
  • Monoisotopic mass478.167480 Da
  • ChemSpider ID395155

More details:

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

1-[4-(4-{4-[(2-Ethoxyphenyl)sulfanyl]-3-nitrophenyl}-2-pyridinyl)-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
1-[4-(4-{4-[(2-Ethoxyphenyl)sulfanyl]-3-nitrophenyl}-2-pyridinyl)-1-piperazinyl]ethanone [ACD/IUPAC Name]
1-[4-(4-{4-[(2-Éthoxyphényl)sulfanyl]-3-nitrophényl}-2-pyridinyl)-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
1-ACETYL-4-(4-{4-[(2-ETHOXYPHENYL)THIO]-3-NITROPHENYL}PYRIDIN-2-YL)PIPERAZINE
Ethanone, 1-[4-[4-[4-[(2-ethoxyphenyl)thio]-3-nitrophenyl]-2-pyridinyl]-1-piperazinyl]- [ACD/Index Name]
L08

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

Density: 1.4±0.1 g/cm3
Boiling Point: 668.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 358.2±31.5 °C
Index of Refraction: 1.674
Molar Refractivity: 132.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 64.56
ACD/KOC (pH 5.5): 277.21
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1195.86
ACD/KOC (pH 7.4): 5134.66
Polar Surface Area: 117 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 69.6±5.0 dyne/cm
Molar Volume: 353.2±5.0 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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37E-015  (Modified Grain method)
    Subcooled liquid VP: 4.89E-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):  0.01642
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5382 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.66E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.826E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -18.565  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1969
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3907  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0247  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4843
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7691
 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):  6.52E-010 Pa (4.89E-012 mm Hg)
  Log Koa (Koawin est  ): 23.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.6E+003 
       Octanol/air (Koa) model:  1.24E+011 
   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 = 101.9889 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.258 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    :  1.032E+006
      Log Koc:  6.014 

 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 = 3.255 (BCF = 1800)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  6.66E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.923E+017  hours   (8.013E+015 days)
    Half-Life from Model Lake : 2.098E+018  hours   (8.742E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       3.36e-009       2.52         1000       
   Water     2.65            4.32e+003    1000       
   Soil      79.8            8.64e+003    1000       
   Sediment  17.5            3.89e+004    0          
     Persistence Time: 9.86e+003 hr

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