ChemSpider 2D Image | 1-[4-Nitro-3-(1-piperidinyl)phenyl]-4-(5,6,7,8-tetrahydro-2-naphthalenylsulfonyl)piperazine | C25H32N4O4S


  • Molecular FormulaC25H32N4O4S
  • Average mass484.611 Da
  • Monoisotopic mass484.214417 Da
  • ChemSpider ID12620191

More details:

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

1-[4-Nitro-3-(1-pipéridinyl)phényl]-4-(5,6,7,8-tétrahydro-2-naphtalénylsulfonyl)pipérazine [French] [ACD/IUPAC Name]
1-[4-Nitro-3-(1-piperidinyl)phenyl]-4-(5,6,7,8-tetrahydro-2-naphthalenylsulfonyl)piperazine [ACD/IUPAC Name]
1-[4-Nitro-3-(1-piperidinyl)phenyl]-4-(5,6,7,8-tetrahydro-2-naphthalinylsulfonyl)piperazin [German] [ACD/IUPAC Name]
Piperazine, 1-[4-nitro-3-(1-piperidinyl)phenyl]-4-[(5,6,7,8-tetrahydro-2-naphthalenyl)sulfonyl]- [ACD/Index Name]
775302-60-8 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 712.8±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.2±3.0 kJ/mol
    Flash Point: 384.9±35.7 °C
    Index of Refraction: 1.630
    Molar Refractivity: 132.0±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.91
    ACD/LogD (pH 5.5): 5.82
    ACD/BCF (pH 5.5): 15476.56
    ACD/KOC (pH 5.5): 34673.15
    ACD/LogD (pH 7.4): 5.82
    ACD/BCF (pH 7.4): 15546.42
    ACD/KOC (pH 7.4): 34829.66
    Polar Surface Area: 98 Å2
    Polarizability: 52.3±0.5 10-24cm3
    Surface Tension: 57.2±3.0 dyne/cm
    Molar Volume: 371.0±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) =  6.08
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  623.52  (Adapted Stein & Brown method)
        Melting Pt (deg C):  270.30  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.59E-014  (Modified Grain method)
        Subcooled liquid VP: 1.79E-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):  0.002328
           log Kow used: 6.08 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0084454 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.86E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.833E-012 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.08  (KowWin est)
      Log Kaw used:  -10.119  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.199
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.0894
       Biowin2 (Non-Linear Model)     :   0.0001
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.2993  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.3271  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.9319
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -3.6640
     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):  2.39E-009 Pa (1.79E-011 mm Hg)
      Log Koa (Koawin est  ): 16.199
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.26E+003 
           Octanol/air (Koa) model:  3.88E+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 = 273.4670 E-12 cm3/molecule-sec
          Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    28.161 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    :  2.023E+006
          Log Koc:  6.306 
     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 = 3.985 (BCF = 9667)
           log Kow used: 6.08 (estimated)
     Volatilization from Water:
        Henry LC:  1.86E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.929E+008  hours   (2.887E+007 days)
        Half-Life from Model Lake : 7.559E+009  hours   (3.15E+008 days)
     Removal In Wastewater Treatment:
        Total removal:              92.47  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    91.70  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       0.00455         0.939        1000       
       Water     1.45            4.32e+003    1000       
       Soil      47.1            8.64e+003    1000       
       Sediment  51.4            3.89e+004    0          
         Persistence Time: 9.25e+003 hr

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