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Search term: MF = 'C_{15}H_{26}N_{4}O_{2}S'
ChemSpider 2D Image | 4-(4-Isopropyl-1-piperazinyl)-N-propyl-3-pyridinesulfonamide | C15H26N4O2S

4-(4-Isopropyl-1-piperazinyl)-N-propyl-3-pyridinesulfonamide

  • Molecular FormulaC15H26N4O2S
  • Average mass326.457 Da
  • Monoisotopic mass326.177643 Da
  • ChemSpider ID3302514

More details:

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

3-Pyridinesulfonamide, 4-[4-(1-methylethyl)-1-piperazinyl]-N-propyl- [ACD/Index Name]
4-(4-Isopropyl-1-piperazinyl)-N-propyl-3-pyridinesulfonamide [ACD/IUPAC Name]
4-(4-Isopropyl-1-pipérazinyl)-N-propyl-3-pyridinesulfonamide [French] [ACD/IUPAC Name]
4-(4-Isopropyl-1-piperazinyl)-N-propyl-3-pyridinsulfonamid [German] [ACD/IUPAC Name]
353282-18-5 [RN]
4-(4-propan-2-ylpiperazin-1-yl)-N-propylpyridine-3-sulfonamide
AC1N3IRL
AGN-PC-0L548G
MCULE-7251203864
MolPort-002-817-835
More...

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

AJ-333/36118015 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 473.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 240.2±31.5 °C
    Index of Refraction: 1.545
    Molar Refractivity: 89.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.91
    ACD/LogD (pH 5.5): -2.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.84
    ACD/BCF (pH 7.4): 2.02
    ACD/KOC (pH 7.4): 43.10
    Polar Surface Area: 74 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 281.7±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-008  (Modified Grain method)
    Subcooled liquid VP: 8.44E-007 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):  6763
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6903e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.150E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -12.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0270
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7540  (months      )
   Biowin4 (Primary Survey Model) :   2.7820  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3093
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7915
 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):  0.000113 Pa (8.44E-007 mm Hg)
  Log Koa (Koawin est  ): 13.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0267 
       Octanol/air (Koa) model:  6.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.491 
       Mackay model           :  0.681 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.0585 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.885 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.586 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5748
      Log Koc:  3.760 

 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 = 0.302 (BCF = 2.003)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.08E+010  hours   (2.533E+009 days)
    Half-Life from Model Lake : 6.632E+011  hours   (2.763E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       3.94e-007       1.77         1000       
   Water     38.7            1.44e+003    1000       
   Soil      61.3            2.88e+003    1000       
   Sediment  0.0903          1.3e+004     0          
     Persistence Time: 1.39e+003 hr

    Click to predict properties on the Chemicalize site


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