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ChemSpider 2D Image | 8-[3-(tert-butylamino)-2-hydroxypropoxy]-2H-1,4-benzothiazin-3(4H)-one | C15H22N2O3S

8-[3-(tert-butylamino)-2-hydroxypropoxy]-2H-1,4-benzothiazin-3(4H)-one

  • Molecular FormulaC15H22N2O3S
  • Average mass310.412 Da
  • Monoisotopic mass310.135101 Da
  • ChemSpider ID116327

More details:

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

2H-1,4-Benzothiazin-3(4H)-one, 8-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]- [ACD/Index Name]
8-[3-(tert-butylamino)-2-hydroxypropoxy]-2H-1,4-benzothiazin-3(4H)-one
8-{2-Hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}-2H-1,4-benzothiazin-3(4H)-on [German] [ACD/IUPAC Name]
8-{2-Hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}-2H-1,4-benzothiazin-3(4H)-one [ACD/IUPAC Name]
8-{2-Hydroxy-3-[(2-méthyl-2-propanyl)amino]propoxy}-2H-1,4-benzothiazin-3(4H)-one [French] [ACD/IUPAC Name]
133647-19-5 [RN]
8-(3-tert-Butylamino-2-hydroxypropoxy)-3,4-dihydro-3-oxo-2H-(1,4)-benzothiazine
8-(3-tert-Butylamino-2-hydroxy-propoxy)-4H-benzo[1,4]thiazin-3-one
8-Bhdob
CHEMBL140908

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

Density: 1.2±0.1 g/cm3
Boiling Point: 546.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 284.4±30.1 °C
Index of Refraction: 1.573
Molar Refractivity: 85.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): -1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.02
Polar Surface Area: 96 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 258.1±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-012  (Modified Grain method)
    Subcooled liquid VP: 4.22E-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):  1556
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36622 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.302E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -17.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0705
   Biowin2 (Non-Linear Model)     :   0.9828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3732  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4663
   Biowin6 (MITI Non-Linear Model):   0.1552
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3368
 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):  5.63E-008 Pa (4.22E-010 mm Hg)
  Log Koa (Koawin est  ): 18.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.3 
       Octanol/air (Koa) model:  4.78E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.1709 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.708 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    :  72.68
      Log Koc:  1.861 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.596E+015  hours   (3.582E+014 days)
    Half-Life from Model Lake : 9.378E+016  hours   (3.907E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       4.46e-009       1.42         1000       
   Water     40.9            900          1000       
   Soil      59.1            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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