ChemSpider 2D Image | Tertatolol | C16H25NO2S

Tertatolol

  • Molecular FormulaC16H25NO2S
  • Average mass295.440 Da
  • Monoisotopic mass295.160614 Da
  • ChemSpider ID33875

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

(±)-1-[(3,4-Dihydro-2H-1-benzothiopyran-8-yl)oxy]-3-[(1,1-dimethylethyl)amino]-2-propanol
(±)-1-tert-Butylamino-3-(1-thiachroman-8-yloxy)-2-propanol
1-(3,4-Dihydro-2H-thiochromen-8-yloxy)-3-[(2-methyl-2-propanyl)amino]-2-propanol [ACD/IUPAC Name]
1-(3,4-Dihydro-2H-thiochromen-8-yloxy)-3-[(2-methyl-2-propanyl)amino]-2-propanol [German] [ACD/IUPAC Name]
1-(3,4-Dihydro-2H-thiochromén-8-yloxy)-3-[(2-méthyl-2-propanyl)amino]-2-propanol [French] [ACD/IUPAC Name]
1-(tert-Butylamino)-3-(3,4-dihydro-2H-thiochromen-8-yloxy)propan-2-ol
280-519-9 [EINECS]
2-Propanol, 1-[(3,4-dihydro-2H-1-benzothiopyran-8-yl)oxy]-3-[(1,1-dimethylethyl)amino]- [ACD/Index Name]
5211
83688-84-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

S 2395 [DBID]
SE 2395 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 465.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 235.0±28.7 °C
Index of Refraction: 1.562
Molar Refractivity: 86.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.28
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 3.38
ACD/KOC (pH 7.4): 21.33
Polar Surface Area: 67 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 265.5±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-008  (Modified Grain method)
    Subcooled liquid VP: 2.46E-007 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):  165.4
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  705.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.290E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -11.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9221
   Biowin2 (Non-Linear Model)     :   0.8950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3856  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4494  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3483
   Biowin6 (MITI Non-Linear Model):   0.1155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0108
 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):  3.28E-005 Pa (2.46E-007 mm Hg)
  Log Koa (Koawin est  ): 14.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0915 
       Octanol/air (Koa) model:  74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.768 
       Mackay model           :  0.88 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.9460 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.944 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.824 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1739
      Log Koc:  3.240 

 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 = 1.269 (BCF = 18.59)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.933E+009  hours   (2.055E+008 days)
    Half-Life from Model Lake : 5.382E+010  hours   (2.242E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       7.53e-006       1.89         1000       
   Water     11.8            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.674           8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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