ChemSpider 2D Image | azalanstat | C22H24ClN3O2S

azalanstat

  • Molecular FormulaC22H24ClN3O2S
  • Average mass429.963 Da
  • Monoisotopic mass429.127777 Da
  • ChemSpider ID54858

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S-cis)- 4-(((2-(2-(4-Chlorophenyl)ethyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methyl)thio)benzenamine
1-(((2s,4s)-4-(((p-aminophenyl)thio)methyl)-2-(p-chlorophenethyl)-1,3-dioxolan-2-yl)methyl)imidazole
143393-27-5 [RN]
143484-82-6 [RN]
2NL79NI1WS
4-({[(2S,4S)-2-[2-(4-Chlorophenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)aniline [ACD/IUPAC Name]
4-({[(2S,4S)-2-[2-(4-Chlorophényl)éthyl]-2-(1H-imidazol-1-ylméthyl)-1,3-dioxolan-4-yl]méthyl}sulfanyl)aniline [French] [ACD/IUPAC Name]
4-({[(2S,4S)-2-[2-(4-Chlorphenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)anilin [German] [ACD/IUPAC Name]
4-[[[(2S,4S)-2-[2-(4-Chlorophenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]thio]benzenamine
azalanstat [INN]
More...

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

7373 [DBID]
RS 21607 [DBID]
RS-21607 [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: 647.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 345.5±27.3 °C
Index of Refraction: 1.644
Molar Refractivity: 118.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 15.28
ACD/KOC (pH 5.5): 98.35
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 291.14
ACD/KOC (pH 7.4): 1873.22
Polar Surface Area: 88 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 51.8±7.0 dyne/cm
Molar Volume: 327.0±7.0 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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-013  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  0.08009
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15454 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.670E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -12.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6973
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6031  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7122  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4329
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8668
 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):  1.64E-008 Pa (1.23E-010 mm Hg)
  Log Koa (Koawin est  ): 18.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  183 
       Octanol/air (Koa) model:  2.49E+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 = 137.1259 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.936 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    :  7087
      Log Koc:  3.850 

 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 = 3.263 (BCF = 1834)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.571E+011  hours   (1.488E+010 days)
    Half-Life from Model Lake : 3.895E+012  hours   (1.623E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       5.86e-005       1.87         1000       
   Water     2.64            4.32e+003    1000       
   Soil      79.6            8.64e+003    1000       
   Sediment  17.8            3.89e+004    0          
     Persistence Time: 9.86e+003 hr

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