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ChemSpider 2D Image | 1-[(4-Butoxyphenyl)sulfonyl]azepane | C16H25NO3S

1-[(4-Butoxyphenyl)sulfonyl]azepane

  • Molecular FormulaC16H25NO3S
  • Average mass311.440 Da
  • Monoisotopic mass311.155518 Da
  • ChemSpider ID1552364

More details:

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

1-(4-Butoxy-benzenesulfonyl)-azepane
1-[(4-Butoxyphenyl)sulfonyl]azepan [German] [ACD/IUPAC Name]
1-[(4-Butoxyphenyl)sulfonyl]azepane [ACD/IUPAC Name]
1-[(4-Butoxyphényl)sulfonyl]azépane [French] [ACD/IUPAC Name]
1H-Azepine, 1-[(4-butoxyphenyl)sulfonyl]hexahydro- [ACD/Index Name]
[(4-butoxyphenyl)sulfonyl]azaperhydroepine
1-((4-butoxyphenyl)sulfonyl)azepane
1-(4-butoxybenzenesulfonyl)azepane
1-(4-butoxyphenyl)sulfonylazepane
313267-40-2 [RN]

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

A1542/0067111 [DBID]
BAS 00463596 [DBID]
MLS000106905 [DBID]
SMR000111281 [DBID]
ZINC02500798 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 442.9±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±3.0 kJ/mol
    Flash Point: 221.6±29.3 °C
    Index of Refraction: 1.531
    Molar Refractivity: 85.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 808.79
    ACD/KOC (pH 5.5): 4197.87
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 808.79
    ACD/KOC (pH 7.4): 4197.87
    Polar Surface Area: 55 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 276.0±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-007  (Modified Grain method)
    Subcooled liquid VP: 2.71E-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):  1.655
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3112 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.575E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -4.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8396
   Biowin2 (Non-Linear Model)     :   0.9357
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7511  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2807
   Biowin6 (MITI Non-Linear Model):   0.1262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4070
 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):  0.000361 Pa (2.71E-006 mm Hg)
  Log Koa (Koawin est  ): 9.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0083 
       Octanol/air (Koa) model:  0.000439 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.231 
       Mackay model           :  0.399 
       Octanol/air (Koa) model:  0.0339 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.9625 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.920 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.315 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.678E+004
      Log Koc:  4.225 

 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 = 2.729 (BCF = 536.1)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2679  hours   (111.6 days)
    Half-Life from Model Lake : 2.937E+004  hours   (1224 days)

 Removal In Wastewater Treatment:
    Total removal:              53.38  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.445           5.84         1000       
   Water     21.3            360          1000       
   Soil      71              720          1000       
   Sediment  7.28            3.24e+003    0          
     Persistence Time: 528 hr

    Click to predict properties on the Chemicalize site


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