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ChemSpider 2D Image | Ethyl [4-(phenylsulfonyl)-1-piperazinyl]acetate | C14H20N2O4S

Ethyl [4-(phenylsulfonyl)-1-piperazinyl]acetate

  • Molecular FormulaC14H20N2O4S
  • Average mass312.385 Da
  • Monoisotopic mass312.114380 Da
  • ChemSpider ID3662034

More details:

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

[4-(Phénylsulfonyl)-1-pipérazinyl]acétate d'éthyle [French] [ACD/IUPAC Name]
1-Piperazineacetic acid, 4-(phenylsulfonyl)-, ethyl ester [ACD/Index Name]
890281-18-2 [RN]
Ethyl [4-(phenylsulfonyl)-1-piperazinyl]acetate [ACD/IUPAC Name]
ethyl 2-[4-(benzenesulfonyl)piperazin-1-yl]acetate
Ethyl-[4-(phenylsulfonyl)-1-piperazinyl]acetat [German] [ACD/IUPAC Name]
(4-Benzenesulfonyl-piperazin-1-yl)-acetic acid ethyl ester
ethyl [4-(phenylsulfonyl)piperazin-1-yl]acetate
ethyl 2-(4-(phenylsulfonyl)piperazin-1-yl)acetate
ethyl 2-[4-(phenylsulfonyl)piperazinyl]acetate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 443.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 221.8±31.5 °C
    Index of Refraction: 1.555
    Molar Refractivity: 80.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 1.68
    ACD/BCF (pH 5.5): 10.98
    ACD/KOC (pH 5.5): 190.55
    ACD/LogD (pH 7.4): 1.70
    ACD/BCF (pH 7.4): 11.56
    ACD/KOC (pH 7.4): 200.67
    Polar Surface Area: 75 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 249.9±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96E-008  (Modified Grain method)
    Subcooled liquid VP: 2.23E-006 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):  2.868e+004
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12884 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.542E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -8.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6958
   Biowin2 (Non-Linear Model)     :   0.9028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4163  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2609
   Biowin6 (MITI Non-Linear Model):   0.0787
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8335
 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):  0.000297 Pa (2.23E-006 mm Hg)
  Log Koa (Koawin est  ): 9.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  0.000736 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.267 
       Mackay model           :  0.447 
       Octanol/air (Koa) model:  0.0556 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.5074 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.357 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1349
      Log Koc:  3.130 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.741E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.973  days   
  Kb Half-Life at pH 7:     139.728  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.774E+007  hours   (1.156E+006 days)
    Half-Life from Model Lake : 3.027E+008  hours   (1.261E+007 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       0.00074         2.26         1000       
   Water     43.6            900          1000       
   Soil      56.3            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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