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

ChemSpider 2D Image | 2-Furyl{4-[(4-methoxy-2,3-dimethylphenyl)sulfonyl]-1-piperazinyl}methanone | C18H22N2O5S

2-Furyl{4-[(4-methoxy-2,3-dimethylphenyl)sulfonyl]-1-piperazinyl}methanone

  • Molecular FormulaC18H22N2O5S
  • Average mass378.443 Da
  • Monoisotopic mass378.124939 Da
  • ChemSpider ID4096466

More details:






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

2-Furyl{4-[(4-methoxy-2,3-dimethylphenyl)sulfonyl]-1-piperazinyl}methanon [German] [ACD/IUPAC Name]
2-Furyl{4-[(4-methoxy-2,3-dimethylphenyl)sulfonyl]-1-piperazinyl}methanone [ACD/IUPAC Name]
2-Furyl{4-[(4-méthoxy-2,3-diméthylphényl)sulfonyl]-1-pipérazinyl}méthanone [French] [ACD/IUPAC Name]
2-Furyl{4-[(4-methoxy-2,3-dimethylphenyl)sulfonyl]piperazin-1-yl}methanone
Methanone, 2-furanyl[4-[(4-methoxy-2,3-dimethylphenyl)sulfonyl]-1-piperazinyl]- [ACD/Index Name]
1-(2-furoyl)-4-[(4-methoxy-2,3-dimethylphenyl)sulfonyl]piperazine
2-furyl 4-[(4-methoxy-2,3-dimethylphenyl)sulfonyl]piperazinyl ketone
794548-63-3 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
furan-2-yl-[4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/43241466 [DBID]
BAS 10303195 [DBID]
ZINC04384894 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 565.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 296.0±32.9 °C
Index of Refraction: 1.581
Molar Refractivity: 97.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.28
ACD/KOC (pH 5.5): 607.09
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.28
ACD/KOC (pH 7.4): 607.09
Polar Surface Area: 88 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 292.2±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.32  (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):  172.1
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.645 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.893E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -12.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0188
   Biowin2 (Non-Linear Model)     :   0.9765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1008  (months      )
   Biowin4 (Primary Survey Model) :   3.4472  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1115
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3341
 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  ): 13.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89 
       Octanol/air (Koa) model:  20.2 
   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 =  98.5224 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.303 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    :  8998
      Log Koc:  3.954 

 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 = 0.547 (BCF = 3.524)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.185E+010  hours   (3.827E+009 days)
    Half-Life from Model Lake : 1.002E+012  hours   (4.175E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       1.17e-005       2.61         1000       
   Water     31.9            1.44e+003    1000       
   Soil      68              2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.57e+003 hr




                    

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