ChemSpider 2D Image | 1-[(2-Nitrophenyl)sulfonyl]-4-[4-nitro-3-(1-pyrrolidinyl)phenyl]piperazine | C20H23N5O6S

1-[(2-Nitrophenyl)sulfonyl]-4-[4-nitro-3-(1-pyrrolidinyl)phenyl]piperazine

  • Molecular FormulaC20H23N5O6S
  • Average mass461.491 Da
  • Monoisotopic mass461.136902 Da
  • ChemSpider ID4324905

More details:

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

1-[(2-Nitrophenyl)sulfonyl]-4-[4-nitro-3-(1-pyrrolidinyl)phenyl]piperazin [German] [ACD/IUPAC Name]
1-[(2-Nitrophenyl)sulfonyl]-4-[4-nitro-3-(1-pyrrolidinyl)phenyl]piperazine [ACD/IUPAC Name]
1-[(2-Nitrophényl)sulfonyl]-4-[4-nitro-3-(1-pyrrolidinyl)phényl]pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(2-nitrophenyl)sulfonyl]-4-[4-nitro-3-(1-pyrrolidinyl)phenyl]- [ACD/Index Name]
1-(2-Nitro-benzenesulfonyl)-4-(4-nitro-3-pyrrolidin-1-yl-phenyl)-piperazine
1-(2-nitrophenyl)sulfonyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
1-[(2-nitrophenyl)sulfonyl]-4-[4-nitro-3-(pyrrolidin-1-yl)phenyl]piperazine
1-[4-NITRO-3-(PYRROLIDIN-1-YL)PHENYL]-4-(2-NITROBENZENESULFONYL)PIPERAZINE
725705-87-3 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 707.9±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 103.5±3.0 kJ/mol
    Flash Point: 381.9±35.7 °C
    Index of Refraction: 1.656
    Molar Refractivity: 116.9±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 571.98
    ACD/KOC (pH 5.5): 3273.45
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 573.51
    ACD/KOC (pH 7.4): 3282.16
    Polar Surface Area: 144 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 66.9±3.0 dyne/cm
    Molar Volume: 318.2±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.39E-014  (Modified Grain method)
    Subcooled liquid VP: 3.23E-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):  0.5844
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37337 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.679E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -12.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4928
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3305  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3892  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9903
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3699
 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):  4.31E-009 Pa (3.23E-011 mm Hg)
  Log Koa (Koawin est  ): 16.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  697 
       Octanol/air (Koa) model:  2.9E+003 
   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 = 258.2204 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.824 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    :  1.163E+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 = 1.954 (BCF = 89.99)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.157E+011  hours   (8.989E+009 days)
    Half-Life from Model Lake : 2.354E+012  hours   (9.806E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.000512        0.994        1000       
   Water     5.05            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.478           3.89e+004    0          
     Persistence Time: 7.23e+003 hr

    Click to predict properties on the Chemicalize site


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