ChemSpider 2D Image | N-Cyclopropyl-2-nitro-5-{4-[(3-nitrophenyl)sulfonyl]-1-piperazinyl}aniline | C19H21N5O6S

N-Cyclopropyl-2-nitro-5-{4-[(3-nitrophenyl)sulfonyl]-1-piperazinyl}aniline

  • Molecular FormulaC19H21N5O6S
  • Average mass447.465 Da
  • Monoisotopic mass447.121246 Da
  • ChemSpider ID2390681

More details:

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

Benzenamine, N-cyclopropyl-2-nitro-5-[4-[(3-nitrophenyl)sulfonyl]-1-piperazinyl]- [ACD/Index Name]
N-Cyclopropyl-2-nitro-5-{4-[(3-nitrophenyl)sulfonyl]-1-piperazinyl}anilin [German] [ACD/IUPAC Name]
N-Cyclopropyl-2-nitro-5-{4-[(3-nitrophenyl)sulfonyl]-1-piperazinyl}aniline [ACD/IUPAC Name]
N-Cyclopropyl-2-nitro-5-{4-[(3-nitrophényl)sulfonyl]-1-pipérazinyl}aniline [French] [ACD/IUPAC Name]
347354-79-4 [RN]
Cyclopropyl-{2-nitro-5-[4-(3-nitro-benzenesulfonyl)-piperazin-1-yl]-phenyl}-amine
N-CYCLOPROPYL-2-NITRO-5-[4-(3-NITROBENZENESULFONYL)PIPERAZIN-1-YL]ANILINE
N-cyclopropyl-2-nitro-5-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]aniline
N-cyclopropyl-2-nitro-5-{4-[(3-nitrophenyl)sulfonyl]piperazin-1-yl}aniline

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

BAS 02104902 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 709.7±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 103.8±3.0 kJ/mol
    Flash Point: 383.0±35.7 °C
    Index of Refraction: 1.692
    Molar Refractivity: 112.1±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 634.72
    ACD/KOC (pH 5.5): 3529.28
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 634.74
    ACD/KOC (pH 7.4): 3529.39
    Polar Surface Area: 153 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 78.3±3.0 dyne/cm
    Molar Volume: 292.5±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-013  (Modified Grain method)
    Subcooled liquid VP: 5.54E-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):  1.915
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49191 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.397E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -13.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5146
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4814  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5890  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.0485
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2934
 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):  7.39E-009 Pa (5.54E-011 mm Hg)
  Log Koa (Koawin est  ): 17.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  406 
       Octanol/air (Koa) model:  5.3E+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 = 243.3385 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.527 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    :  1.615E+004
      Log Koc:  4.208 

 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 = 1.921 (BCF = 83.37)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.346E+012  hours   (1.811E+011 days)
    Half-Life from Model Lake : 4.741E+013  hours   (1.975E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       1.51e-005       1.06         1000       
   Water     5.07            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.418           3.89e+004    0          
     Persistence Time: 7.41e+003 hr

    Click to predict properties on the Chemicalize site


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