ChemSpider 2D Image | 1-(Ethylsulfonyl)-4-(2-thienylsulfonyl)piperazine | C10H16N2O4S3

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

  • Molecular FormulaC10H16N2O4S3
  • Average mass324.440 Da
  • Monoisotopic mass324.027222 Da
  • ChemSpider ID4969376

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

1-(Ethylsulfonyl)-4-(2-thienylsulfonyl)piperazin [German] [ACD/IUPAC Name]
1-(Ethylsulfonyl)-4-(2-thienylsulfonyl)piperazine [ACD/IUPAC Name]
1-(Éthylsulfonyl)-4-(2-thiénylsulfonyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-(ethylsulfonyl)-4-(2-thienylsulfonyl)- [ACD/Index Name]
1-(ETHANESULFONYL)-4-(THIOPHENE-2-SULFONYL)PIPERAZINE
1-(ethylsulfonyl)-4-(thiophen-2-ylsulfonyl)piperazine
1-Ethanesulfonyl-4-(thiophene-2-sulfonyl)-piperazine
1-ethylsulfonyl-4-thiophen-2-ylsulfonylpiperazine
4-(ethylsulfonyl)-1-(2-thienylsulfonyl)piperazine
900595-46-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06726482 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 500.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 256.2±32.9 °C
    Index of Refraction: 1.635
    Molar Refractivity: 76.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.13
    ACD/LogD (pH 5.5): 1.06
    ACD/BCF (pH 5.5): 3.76
    ACD/KOC (pH 5.5): 89.80
    ACD/LogD (pH 7.4): 1.06
    ACD/BCF (pH 7.4): 3.76
    ACD/KOC (pH 7.4): 89.80
    Polar Surface Area: 120 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 68.8±5.0 dyne/cm
    Molar Volume: 212.3±5.0 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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-009  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  3244
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.369E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -8.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5931
   Biowin2 (Non-Linear Model)     :   0.1682
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3797  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0996
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0162
 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):  3.32E-005 Pa (2.49E-007 mm Hg)
  Log Koa (Koawin est  ): 8.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0904 
       Octanol/air (Koa) model:  0.000163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.765 
       Mackay model           :  0.878 
       Octanol/air (Koa) model:  0.0129 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.2261 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.458 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.822 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1112
      Log Koc:  3.046 

 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: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.862E+006  hours   (3.692E+005 days)
    Half-Life from Model Lake : 9.668E+007  hours   (4.028E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00883         4.92         1000       
   Water     44.5            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 986 hr

    Click to predict properties on the Chemicalize site


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