ChemSpider 2D Image | 1-{[4-(4-Nitrophenoxy)phenyl]sulfonyl}piperidine | C17H18N2O5S

1-{[4-(4-Nitrophenoxy)phenyl]sulfonyl}piperidine

  • Molecular FormulaC17H18N2O5S
  • Average mass362.400 Da
  • Monoisotopic mass362.093628 Da
  • ChemSpider ID938509

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

1-[4-(4-Nitro-phenoxy)-benzenesulfonyl]-piperidine
1-{[4-(4-Nitrophenoxy)phenyl]sulfonyl}piperidin [German] [ACD/IUPAC Name]
1-{[4-(4-Nitrophenoxy)phenyl]sulfonyl}piperidine [ACD/IUPAC Name]
1-{[4-(4-Nitrophénoxy)phényl]sulfonyl}pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-[[4-(4-nitrophenoxy)phenyl]sulfonyl]- [ACD/Index Name]
1-[(4-{4-nitrophenoxy}phenyl)sulfonyl]piperidine
1-[4-(4-NITROPHENOXY)BENZENESULFONYL]PIPERIDINE
1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine
313258-54-7 [RN]
AC1LKYRR
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/33092043 [DBID]
BAS 00100734 [DBID]
MLS000553751 [DBID]
SMR000171189 [DBID]
ZINC00825810 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 509.7±56.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 262.1±31.8 °C
    Index of Refraction: 1.613
    Molar Refractivity: 93.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.67
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 685.99
    ACD/KOC (pH 5.5): 3731.10
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 685.99
    ACD/KOC (pH 7.4): 3731.10
    Polar Surface Area: 101 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 267.2±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-010  (Modified Grain method)
    Subcooled liquid VP: 2.64E-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):  0.4675
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5778 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.693E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -8.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4019
   Biowin2 (Non-Linear Model)     :   0.0833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1706  (months      )
   Biowin4 (Primary Survey Model) :   3.2936  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1940
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5635
 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):  3.52E-006 Pa (2.64E-008 mm Hg)
  Log Koa (Koawin est  ): 12.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.852 
       Octanol/air (Koa) model:  0.632 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0190 E-12 cm3/molecule-sec
      Half-Life =     0.396 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.750 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.646E+004
      Log Koc:  4.562 

 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 = 2.597 (BCF = 395.7)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.158E+006  hours   (2.566E+005 days)
    Half-Life from Model Lake : 6.718E+007  hours   (2.799E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.0311          9.5          1000       
   Water     8.71            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  5.13            1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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