ChemSpider 2D Image | 1-(2-Methoxyphenyl)-4-{5-[4-(methylsulfonyl)-1-piperazinyl]-2-nitrophenyl}piperazine | C22H29N5O5S

1-(2-Methoxyphenyl)-4-{5-[4-(methylsulfonyl)-1-piperazinyl]-2-nitrophenyl}piperazine

  • Molecular FormulaC22H29N5O5S
  • Average mass475.561 Da
  • Monoisotopic mass475.188934 Da
  • ChemSpider ID2180409

More details:

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

1-(2-Methoxyphenyl)-4-{5-[4-(methylsulfonyl)-1-piperazinyl]-2-nitrophenyl}piperazin [German] [ACD/IUPAC Name]
1-(2-Methoxyphenyl)-4-{5-[4-(methylsulfonyl)-1-piperazinyl]-2-nitrophenyl}piperazine [ACD/IUPAC Name]
1-(2-Méthoxyphényl)-4-{5-[4-(méthylsulfonyl)-1-pipérazinyl]-2-nitrophényl}pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-(2-methoxyphenyl)-4-[5-[4-(methylsulfonyl)-1-piperazinyl]-2-nitrophenyl]- [ACD/Index Name]
1-(2-methoxyphenyl)-4-{5-[4-(methylsulfonyl)piperazin-1-yl]-2-nitrophenyl}piperazine
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-nitrophenyl]-4-methylsulfonylpiperazine
1-[5-(4-METHANESULFONYLPIPERAZIN-1-YL)-2-NITROPHENYL]-4-(2-METHOXYPHENYL)PIPERAZINE
4-{3-[4-(2-methoxyphenyl)piperazinyl]-4-nitrophenyl}-1-(methylsulfonyl)piperazine
439946-61-9 [RN]

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

A3008/0126766 [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: 704.8±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.1±3.0 kJ/mol
    Flash Point: 380.0±35.7 °C
    Index of Refraction: 1.670
    Molar Refractivity: 125.8±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 2.36
    ACD/BCF (pH 5.5): 21.23
    ACD/KOC (pH 5.5): 162.95
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 183.74
    ACD/KOC (pH 7.4): 1410.20
    Polar Surface Area: 111 Å2
    Polarizability: 49.9±0.5 10-24cm3
    Surface Tension: 71.2±5.0 dyne/cm
    Molar Volume: 336.7±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-013  (Modified Grain method)
    Subcooled liquid VP: 4.58E-011 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):  0.9169
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7286 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.712E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -13.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2678
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1561  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2664  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7334
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.2118
 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):  6.11E-009 Pa (4.58E-011 mm Hg)
  Log Koa (Koawin est  ): 16.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  491 
       Octanol/air (Koa) model:  2.02E+004 
   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 = 287.3626 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.799 Min
   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    :  1.162E+005
      Log Koc:  5.065 

 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 = 1.697 (BCF = 49.8)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.334E+012  hours   (1.389E+011 days)
    Half-Life from Model Lake : 3.637E+013  hours   (1.515E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       2.7e-005        0.893        1000       
   Water     6.21            4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  0.232           3.89e+004    0          
     Persistence Time: 6.78e+003 hr

    Click to predict properties on the Chemicalize site


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