Found 1554 results

Search term: MF = 'C_{17}H_{24}N_{4}O_{5}S'
ChemSpider 2D Image | (4-Methyl-1-piperazinyl){1-[(2-nitrophenyl)sulfonyl]-3-piperidinyl}methanone | C17H24N4O5S

(4-Methyl-1-piperazinyl){1-[(2-nitrophenyl)sulfonyl]-3-piperidinyl}methanone

  • Molecular FormulaC17H24N4O5S
  • Average mass396.461 Da
  • Monoisotopic mass396.146729 Da
  • ChemSpider ID2205556

More details:

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

(4-Methyl-1-piperazinyl){1-[(2-nitrophenyl)sulfonyl]-3-piperidinyl}methanon [German] [ACD/IUPAC Name]
(4-Methyl-1-piperazinyl){1-[(2-nitrophenyl)sulfonyl]-3-piperidinyl}methanone [ACD/IUPAC Name]
(4-Méthyl-1-pipérazinyl){1-[(2-nitrophényl)sulfonyl]-3-pipéridinyl}méthanone [French] [ACD/IUPAC Name]
Methanone, (4-methyl-1-piperazinyl)[1-[(2-nitrophenyl)sulfonyl]-3-piperidinyl]- [ACD/Index Name]
(4-Methyl-piperazin-1-yl)-[1-(2-nitro-benzenesulfonyl)-piperidin-3-yl]-methanone
(4-methylpiperazin-1-yl)-[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]methanone
(4-methylpiperazin-1-yl){1-[(2-nitrophenyl)sulfonyl]piperidin-3-yl}methanone
1-METHYL-4-[1-(2-NITROBENZENESULFONYL)PIPERIDINE-3-CARBONYL]PIPERAZINE
4-methylpiperazinyl 1-[(2-nitrophenyl)sulfonyl](3-piperidyl) ketone
524675-57-8 [RN]
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 598.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 316.0±32.9 °C
    Index of Refraction: 1.601
    Molar Refractivity: 100.2±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.48
    ACD/LogD (pH 5.5): -0.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.65
    ACD/LogD (pH 7.4): 1.01
    ACD/BCF (pH 7.4): 3.29
    ACD/KOC (pH 7.4): 76.63
    Polar Surface Area: 115 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 57.2±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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.25E-012  (Modified Grain method)
    Subcooled liquid VP: 1.69E-009 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):  574.7
       log Kow used: 0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15349 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.396E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -16.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2586
   Biowin2 (Non-Linear Model)     :   0.0094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8444  (months      )
   Biowin4 (Primary Survey Model) :   3.0848  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4096
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4027
 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):  2.25E-007 Pa (1.69E-009 mm Hg)
  Log Koa (Koawin est  ): 16.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.3 
       Octanol/air (Koa) model:  8.97E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.7602 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.774 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.654E+004
      Log Koc:  4.218 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.624E+014  hours   (2.76E+013 days)
    Half-Life from Model Lake : 7.226E+015  hours   (3.011E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.64e-008       1.55         1000       
   Water     47.6            1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement