ChemSpider 2D Image | 1-(2-Methoxyphenyl)-4-(2-thienylsulfonyl)piperazine | C15H18N2O3S2

1-(2-Methoxyphenyl)-4-(2-thienylsulfonyl)piperazine

  • Molecular FormulaC15H18N2O3S2
  • Average mass338.445 Da
  • Monoisotopic mass338.075897 Da
  • ChemSpider ID652605

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

1-(2-Methoxyphenyl)-4-(2-thienylsulfonyl)piperazin [German] [ACD/IUPAC Name]
1-(2-Methoxyphenyl)-4-(2-thienylsulfonyl)piperazine [ACD/IUPAC Name]
1-(2-Méthoxyphényl)-4-(2-thiénylsulfonyl)pipérazine [French] [ACD/IUPAC Name]
1-(2-Methoxy-phenyl)-4-(thiophene-2-sulfonyl)-piperazine
Piperazine, 1-(2-methoxyphenyl)-4-(2-thienylsulfonyl)- [ACD/Index Name]
1-(2-methoxyphenyl)-4-(thiophen-2-ylsulfonyl)piperazine
1-(2-METHOXYPHENYL)-4-(THIOPHENE-2-SULFONYL)PIPERAZINE
1-(2-methoxyphenyl)-4-thiophen-2-ylsulfonylpiperazine
331964-48-8 [RN]
354128-92-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-081/13877016 [DBID]
BAS 02173194 [DBID]
MLS000123082 [DBID]
SMR000123637 [DBID]
ZINC00189848 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 515.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 265.7±32.9 °C
    Index of Refraction: 1.620
    Molar Refractivity: 89.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 15.83
    ACD/KOC (pH 5.5): 190.80
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 40.84
    ACD/KOC (pH 7.4): 492.38
    Polar Surface Area: 86 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 253.5±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-009  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  38.5
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  133.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.990E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -8.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5131
   Biowin2 (Non-Linear Model)     :   0.1453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1383  (months      )
   Biowin4 (Primary Survey Model) :   3.1486  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0475
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2884
 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):  2.89E-005 Pa (2.17E-007 mm Hg)
  Log Koa (Koawin est  ): 11.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  0.0631 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.789 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  0.835 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.3742 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2859
      Log Koc:  3.456 

 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 = 1.352 (BCF = 22.51)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.42E+007  hours   (1.009E+006 days)
    Half-Life from Model Lake :  2.64E+008  hours   (1.1E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       0.00149         1.49         1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.157           1.3e+004     0          
     Persistence Time: 2.44e+003 hr

    Click to predict properties on the Chemicalize site


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