ChemSpider 2D Image | Lubeluzole | C22H25F2N3O2S

Lubeluzole

  • Molecular FormulaC22H25F2N3O2S
  • Average mass433.515 Da
  • Monoisotopic mass433.163544 Da
  • ChemSpider ID59390
  • defined stereocentres - 1 of 1 defined stereocentres


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

(+)-(S)-4-(2-Benzothiazolylmethylamino)-a-((3,4-difluorophenoxy)methyl)-1-piperidineethanol
(2S)-1-{4-[1,3-Benzothiazol-2-yl(methyl)amino]-1-piperidinyl}-3-(3,4-difluorophenoxy)-2-propanol [ACD/IUPAC Name]
(2S)-1-{4-[1,3-Benzothiazol-2-yl(méthyl)amino]-1-pipéridinyl}-3-(3,4-difluorophénoxy)-2-propanol [French] [ACD/IUPAC Name]
(2S)-1-{4-[1,3-Benzothiazol-2-yl(methyl)amino]-1-piperidinyl}-3-(3,4-difluorphenoxy)-2-propanol [German] [ACD/IUPAC Name]
(2S)-1-{4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl}-3-(3,4-difluorophenoxy)propan-2-ol
(aS)-4-(2-Benzothiazolylmethylamino)-a-[(3,4-difluorophenoxy)methyl]-1-piperidineethanol
144665-07-6 [RN]
1-Piperidineethanol, 4-(2-benzothiazolylmethylamino)-α-[(3,4-difluorophenoxy)methyl]-, (αS)- [ACD/Index Name]
7198
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

JK-8792 [DBID]
R 87926 [DBID]
R-87926 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 579.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 304.5±32.9 °C
Index of Refraction: 1.632
Molar Refractivity: 116.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 7.19
ACD/KOC (pH 5.5): 31.82
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 368.23
ACD/KOC (pH 7.4): 1630.31
Polar Surface Area: 77 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 326.6±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-013  (Modified Grain method)
    Subcooled liquid VP: 2.86E-011 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):  1.957
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  300.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.004E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -16.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1987
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0195  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8798  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1587
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3049
 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):  3.81E-009 Pa (2.86E-011 mm Hg)
  Log Koa (Koawin est  ): 21.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  787 
       Octanol/air (Koa) model:  2.48E+008 
   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 = 355.9511 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.635 Min
   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    :  3.509E+005
      Log Koc:  5.545 

 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 = 2.251 (BCF = 178.1)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.051E+015  hours   (4.379E+013 days)
    Half-Life from Model Lake : 1.146E+016  hours   (4.777E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       8.24e-008       0.721        1000       
   Water     3.37            4.32e+003    1000       
   Soil      88.7            8.64e+003    1000       
   Sediment  7.88            3.89e+004    0          
     Persistence Time: 8.83e+003 hr




                    

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