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ChemSpider 2D Image | 4-Hydroxy-7-{(1R)-1-hydroxy-2-[(2-methyl-1-phenyl-2-propanyl)amino]ethyl}-1,3-benzothiazol-2(3H)-one | C19H22N2O3S

4-Hydroxy-7-{(1R)-1-hydroxy-2-[(2-methyl-1-phenyl-2-propanyl)amino]ethyl}-1,3-benzothiazol-2(3H)-one

  • Molecular FormulaC19H22N2O3S
  • Average mass358.455 Da
  • Monoisotopic mass358.135101 Da
  • ChemSpider ID9792156

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2(3H)-Benzothiazolone, 7-[(1R)-2-[(1,1-dimethyl-2-phenylethyl)amino]-1-hydroxyethyl]-4-hydroxy- [ACD/Index Name]
4-Hydroxy-7-{(1R)-1-hydroxy-2-[(2-methyl-1-phenyl-2-propanyl)amino]ethyl}-1,3-benzothiazol-2(3H)-on [German] [ACD/IUPAC Name]
4-Hydroxy-7-{(1R)-1-hydroxy-2-[(2-methyl-1-phenyl-2-propanyl)amino]ethyl}-1,3-benzothiazol-2(3H)-one [ACD/IUPAC Name]
4-Hydroxy-7-{(1R)-1-hydroxy-2-[(2-méthyl-1-phényl-2-propanyl)amino]éthyl}-1,3-benzothiazol-2(3H)-one [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.649
Molar Refractivity: 100.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 1.10
ACD/KOC (pH 7.4): 10.72
Polar Surface Area: 107 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 275.6±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-015  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  155.9
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.29 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols
       Benzyl Alcohols
       Thiazolidinones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.21E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.452E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -17.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0836
   Biowin2 (Non-Linear Model)     :   0.9380
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3361  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0292
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2209
 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):  1.59E-010 Pa (1.19E-012 mm Hg)
  Log Koa (Koawin est  ): 20.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+004 
       Octanol/air (Koa) model:  6.37E+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 = 130.0060 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.987 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  239.9
      Log Koc:  2.380 

 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 = 0.955 (BCF = 9.009)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  9.21E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.204E+016  hours   (5.015E+014 days)
    Half-Life from Model Lake : 1.313E+017  hours   (5.471E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       8.69e-007       1.97         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.287           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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