ChemSpider 2D Image | 3-(1-Azepanylsulfonyl)-4-methoxybenzoic acid | C14H19NO5S

3-(1-Azepanylsulfonyl)-4-methoxybenzoic acid

  • Molecular FormulaC14H19NO5S
  • Average mass313.369 Da
  • Monoisotopic mass313.098389 Da
  • ChemSpider ID662278

More details:

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

299181-35-4 [RN]
3-(1-Azepanylsulfonyl)-4-methoxybenzoesäure [German] [ACD/IUPAC Name]
3-(1-Azepanylsulfonyl)-4-methoxybenzoic acid [ACD/IUPAC Name]
3-[(Hexahydro-1H-azepin-1-yl)sulfonyl]-4-methoxybenzoic acid
Acide 3-(1-azépanylsulfonyl)-4-méthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(hexahydro-1H-azepin-1-yl)sulfonyl]-4-methoxy- [ACD/Index Name]
3-(azepan-1-ylsulfonyl)-4-methoxybenzoic acid
3-(azepane-1-sulfonyl)-4-methoxybenzoic acid
3-(Azepane-1-sulfonyl)-4-methoxy-benzoic acid
AC1LFOP1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/11143015 [DBID]
BAS 06480617 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 512.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 263.9±32.9 °C
    Index of Refraction: 1.565
    Molar Refractivity: 77.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 1.96
    ACD/KOC (pH 5.5): 22.52
    ACD/LogD (pH 7.4): -0.39
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 92 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 239.0±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-009  (Modified Grain method)
    Subcooled liquid VP: 1.79E-007 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):  36.88
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.654 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.063E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -9.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9071
   Biowin2 (Non-Linear Model)     :   0.9619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5364  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4805  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4955
   Biowin6 (MITI Non-Linear Model):   0.2780
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1937
 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):  2.39E-005 Pa (1.79E-007 mm Hg)
  Log Koa (Koawin est  ): 12.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.126 
       Octanol/air (Koa) model:  1.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.82 
       Mackay model           :  0.91 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0722 E-12 cm3/molecule-sec
      Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.268 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.865 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  239.1
      Log Koc:  2.379 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.122E+008  hours   (1.301E+007 days)
    Half-Life from Model Lake : 3.406E+009  hours   (1.419E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.000193        8.54         1000       
   Water     13.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.226           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


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