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Search term: MF = 'C_{18}H_{22}N_{2}O_{5}S'

ChemSpider 2D Image | {4-[(3-Ethyl-4-methoxyphenyl)sulfonyl]-1-piperazinyl}(2-furyl)methanone | C18H22N2O5S

{4-[(3-Ethyl-4-methoxyphenyl)sulfonyl]-1-piperazinyl}(2-furyl)methanone

  • Molecular FormulaC18H22N2O5S
  • Average mass378.443 Da
  • Monoisotopic mass378.124939 Da
  • ChemSpider ID4962068

More details:






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

[4-(3-Ethyl-4-methoxy-benzenesulfonyl)-piperazin-1-yl]-furan-2-yl-methanone
{4-[(3-Ethyl-4-methoxyphenyl)sulfonyl]-1-piperazinyl}(2-furyl)methanon [German] [ACD/IUPAC Name]
{4-[(3-Ethyl-4-methoxyphenyl)sulfonyl]-1-piperazinyl}(2-furyl)methanone [ACD/IUPAC Name]
{4-[(3-Éthyl-4-méthoxyphényl)sulfonyl]-1-pipérazinyl}(2-furyl)méthanone [French] [ACD/IUPAC Name]
{4-[(3-Ethyl-4-methoxyphenyl)sulfonyl]piperazin-1-yl}(2-furyl)methanone
Methanone, [4-[(3-ethyl-4-methoxyphenyl)sulfonyl]-1-piperazinyl]-2-furanyl- [ACD/Index Name]
(4-((3-ethyl-4-methoxyphenyl)sulfonyl)piperazin-1-yl)(furan-2-yl)methanone
[4-(3-ethyl-4-methoxyphenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone
1-[(3-ethyl-4-methoxyphenyl)sulfonyl]-4-(2-furoyl)piperazine
2-ethyl-4-{[4-(2-furoyl)-1-piperazinyl]sulfonyl}phenyl methyl ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12914860 [DBID]
ZINC04511340 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 551.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 287.1±32.9 °C
Index of Refraction: 1.580
Molar Refractivity: 97.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.33
ACD/KOC (pH 5.5): 607.47
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.33
ACD/KOC (pH 7.4): 607.47
Polar Surface Area: 88 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 292.5±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-010  (Modified Grain method)
    Subcooled liquid VP: 1.19E-008 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):  192.2
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.436 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.591E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -12.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9641
   Biowin2 (Non-Linear Model)     :   0.9590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1757  (months      )
   Biowin4 (Primary Survey Model) :   3.5158  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0185
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8873
 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):  1.59E-006 Pa (1.19E-008 mm Hg)
  Log Koa (Koawin est  ): 13.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89 
       Octanol/air (Koa) model:  14.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.2399 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.422 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.03E+004
      Log Koc:  4.013 

 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 = 0.504 (BCF = 3.19)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.644E+010  hours   (3.185E+009 days)
    Half-Life from Model Lake : 8.339E+011  hours   (3.475E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       1.45e-005       2.84         1000       
   Water     33.3            1.44e+003    1000       
   Soil      66.6            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.53e+003 hr




                    

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