ChemSpider 2D Image | samixogrel | C25H25ClN2O4S

samixogrel

  • Molecular FormulaC25H25ClN2O4S
  • Average mass484.995 Da
  • Monoisotopic mass484.122345 Da
  • ChemSpider ID4940730

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-6-[4-(2-{[(4-Chlorophenyl)sulfonyl]amino}ethyl)phenyl]-6-(3-pyridinyl)-5-hexenoic acid [ACD/IUPAC Name]
(5E)-6-[4-(2-{[(4-Chlorophenyl)sulfonyl]amino}ethyl)phenyl]-6-(pyridin-3-yl)hex-5-enoic acid
(5E)-6-[4-(2-{[(4-Chlorphenyl)sulfonyl]amino}ethyl)phenyl]-6-(3-pyridinyl)-5-hexensäure [German] [ACD/IUPAC Name]
(E)-6-(4-(2-(((4-Chlorophenyl)sulfonyl)amino)ethyl)phenyl)-6-(3-pyridyl)hex-5-enoic Acid
133276-80-9 [RN]
5-Hexenoic acid, 6-[4-[2-[[(4-chlorophenyl)sulfonyl]amino]ethyl]phenyl]-6-(3-pyridinyl)-, (5E)- [ACD/Index Name]
5MB73H1ADH
Acide (5E)-6-[4-(2-{[(4-chlorophényl)sulfonyl]amino}éthyl)phényl]-6-(3-pyridinyl)-5-hexénoïque [French] [ACD/IUPAC Name]
samixogrel [INN]
samixogrel [French] [INN]
More...

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

7222 [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: 704.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.3±3.0 kJ/mol
Flash Point: 380.1±35.7 °C
Index of Refraction: 1.610
Molar Refractivity: 129.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 246.67
ACD/KOC (pH 5.5): 922.61
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 5.41
ACD/KOC (pH 7.4): 20.25
Polar Surface Area: 105 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 374.0±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.35E-015  (Modified Grain method)
    Subcooled liquid VP: 4.32E-012 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):  0.1182
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8312 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 :   4.55E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.428E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -14.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3070
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9964  (months      )
   Biowin4 (Primary Survey Model) :   3.2810  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3301
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0251
 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):  5.76E-010 Pa (4.32E-012 mm Hg)
  Log Koa (Koawin est  ): 19.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.21E+003 
       Octanol/air (Koa) model:  1.32E+007 
   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 = 107.8726 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.190 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   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    :  1.882E+006
      Log Koc:  6.275 

 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: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.834E+013  hours   (1.181E+012 days)
    Half-Life from Model Lake : 3.091E+014  hours   (1.288E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       7.19e-005       0.157        1000       
   Water     6.21            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  19              1.3e+004     0          
     Persistence Time: 3.46e+003 hr

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