ChemSpider 2D Image | bufetolol | C18H29NO4

bufetolol

  • Molecular FormulaC18H29NO4
  • Average mass323.427 Da
  • Monoisotopic mass323.209656 Da
  • ChemSpider ID2371

More details:






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

1-(tert-Butylamino)-3-(o-((tetrahydrofurfuryl)oxy)phenoxy)-2-propanol
1-(tert-Butylamino)-3-[2-(tetrahydrofuran-2-ylmethoxy)phenoxy]propan-2-ol
1-(tert-Butylamino)-3-[o-[(tetrahydrofurfuryl)oxy]phenoxy]-2-propanol
1-[(1,1-Dimethylethyl)amino]-3-[2-[(tetrahydro-2-furanyl)methoxy]phenoxy]-2-propanol
1-[(2-Methyl-2-propanyl)amino]-3-[2-(tetrahydro-2-furanylmethoxy)phenoxy]-2-propanol [ACD/IUPAC Name]
1-[(2-Methyl-2-propanyl)amino]-3-[2-(tetrahydro-2-furanylmethoxy)phenoxy]-2-propanol [German] [ACD/IUPAC Name]
1-[(2-Méthyl-2-propanyl)amino]-3-[2-(tétrahydro-2-furanylméthoxy)phénoxy]-2-propanol [French] [ACD/IUPAC Name]
2-Propanol, 1-[(1,1-dimethylethyl)amino]-3-[2-[(tetrahydro-2-furanyl)methoxy]phenoxy]- [ACD/Index Name]
3412
53684-49-4 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 476.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 241.9±25.9 °C
Index of Refraction: 1.517
Molar Refractivity: 90.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): -1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.99
Polar Surface Area: 60 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 299.0±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-009  (Modified Grain method)
    Subcooled liquid VP: 8.5E-008 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):  1926
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8369.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.76E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.772E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -13.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6387
   Biowin2 (Non-Linear Model)     :   0.4969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3318  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5449  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6072
   Biowin6 (MITI Non-Linear Model):   0.3001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1182
 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):  1.13E-005 Pa (8.5E-008 mm Hg)
  Log Koa (Koawin est  ): 15.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.265 
       Octanol/air (Koa) model:  561 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.6363 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  132.2
      Log Koc:  2.121 

 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 = 0.160 (BCF = 1.445)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  9.76E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.079E+012  hours   (4.495E+010 days)
    Half-Life from Model Lake : 1.177E+013  hours   (4.904E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       1.2e-007        1.88         1000       
   Water     23.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.4e+003 hr




                    

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