ChemSpider 2D Image | (4R)-8-{[(4-Chlorophenyl)sulfonyl]amino}-4-[3-(3-pyridinyl)propyl]octanoic acid | C22H29ClN2O4S

(4R)-8-{[(4-Chlorophenyl)sulfonyl]amino}-4-[3-(3-pyridinyl)propyl]octanoic acid

  • Molecular FormulaC22H29ClN2O4S
  • Average mass452.995 Da
  • Monoisotopic mass452.153656 Da
  • ChemSpider ID8428847

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4R)-8-{[(4-Chlorophenyl)sulfonyl]amino}-4-[3-(3-pyridinyl)propyl]octanoic acid [ACD/IUPAC Name]
(4R)-8-{[(4-chlorophenyl)sulfonyl]amino}-4-[3-(pyridin-3-yl)propyl]octanoic acid
(4R)-8-{[(4-Chlorphenyl)sulfonyl]amino}-4-[3-(3-pyridinyl)propyl]octansäure [German] [ACD/IUPAC Name]
3-Pyridineheptanoic acid, γ-[4-[[(4-chlorophenyl)sulfonyl]amino]butyl]-, (γR)- [ACD/Index Name]
Acide (4R)-8-{[(4-chlorophényl)sulfonyl]amino}-4-[3-(3-pyridinyl)propyl]octanoïque [French] [ACD/IUPAC Name]
(4R)-8-[(4-chlorobenzene)sulfonamido]-4-[3-(pyridin-3-yl)propyl]octanoic acid
8-(4-Chloro-benzenesulfonylamino)-4-(3-pyridin-3-yl-propyl)-octanoic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 648.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 345.9±34.3 °C
Index of Refraction: 1.565
Molar Refractivity: 119.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 249.02
ACD/KOC (pH 5.5): 864.41
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 8.33
ACD/KOC (pH 7.4): 28.92
Polar Surface Area: 105 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 366.0±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-013  (Modified Grain method)
    Subcooled liquid VP: 1.33E-010 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):  1.165
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.61762 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.91E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.134E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -12.549  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3223
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0671  (months      )
   Biowin4 (Primary Survey Model) :   3.3271  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1270
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4185
 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):  1.77E-008 Pa (1.33E-010 mm Hg)
  Log Koa (Koawin est  ): 18.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  169 
       Octanol/air (Koa) model:  3.46E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5155 E-12 cm3/molecule-sec
      Half-Life =     0.403 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.841 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.063E+005
      Log Koc:  5.486 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.91E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.803E+011  hours   (7.514E+009 days)
    Half-Life from Model Lake : 1.967E+012  hours   (8.197E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       0.000242        9.68         1000       
   Water     3.65            1.44e+003    1000       
   Soil      58.6            2.88e+003    1000       
   Sediment  37.7            1.3e+004     0          
     Persistence Time: 4.48e+003 hr

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