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ChemSpider 2D Image | 1-[(3-Butoxy-4-chlorophenyl)sulfonyl]-4-methylpiperazine | C15H23ClN2O3S

1-[(3-Butoxy-4-chlorophenyl)sulfonyl]-4-methylpiperazine

  • Molecular FormulaC15H23ClN2O3S
  • Average mass346.873 Da
  • Monoisotopic mass346.111786 Da
  • ChemSpider ID21277960

More details:

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

1-[(3-Butoxy-4-chlorophenyl)sulfonyl]-4-methylpiperazine [ACD/IUPAC Name]
1-[(3-Butoxy-4-chlorophényl)sulfonyl]-4-méthylpipérazine [French] [ACD/IUPAC Name]
1-[(3-Butoxy-4-chlorphenyl)sulfonyl]-4-methylpiperazin [German] [ACD/IUPAC Name]
Piperazine, 1-[(3-butoxy-4-chlorophenyl)sulfonyl]-4-methyl- [ACD/Index Name]
1-(3-butoxy-4-chlorobenzenesulfonyl)-4-methylpiperazine
1-(3-butoxy-4-chlorophenyl)sulfonyl-4-methylpiperazine
913241-16-4 [RN]
AGN-PC-050N6W
AKOS002286184
AP-263/43370724
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 461.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 233.1±31.5 °C
    Index of Refraction: 1.549
    Molar Refractivity: 89.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 88.28
    ACD/KOC (pH 5.5): 626.12
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 262.77
    ACD/KOC (pH 7.4): 1863.71
    Polar Surface Area: 58 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 281.3±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-008  (Modified Grain method)
    Subcooled liquid VP: 8.93E-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):  252
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.514E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -8.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4351
   Biowin2 (Non-Linear Model)     :   0.1127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2114  (months      )
   Biowin4 (Primary Survey Model) :   3.2401  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0494
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6283
 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):  0.000119 Pa (8.93E-007 mm Hg)
  Log Koa (Koawin est  ): 11.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0252 
       Octanol/air (Koa) model:  0.067 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.476 
       Mackay model           :  0.668 
       Octanol/air (Koa) model:  0.843 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.6880 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.038 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.572 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.033E+004
      Log Koc:  4.014 

 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 = 1.480 (BCF = 30.19)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.799E+007  hours   (7.498E+005 days)
    Half-Life from Model Lake : 1.963E+008  hours   (8.179E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       0.000702        2.08         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.199           1.3e+004     0          
     Persistence Time: 2.58e+003 hr

    Click to predict properties on the Chemicalize site


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