ChemSpider 2D Image | bucumolol | C17H23NO4

bucumolol

  • Molecular FormulaC17H23NO4
  • Average mass305.369 Da
  • Monoisotopic mass305.162720 Da
  • ChemSpider ID148482

More details:






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

(±)-8-[3-(t-Butylamino)-2-hydroxypropoxy]-5-methylcoumarin
2H-1-Benzopyran-2-one, 8-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-5-methyl- [ACD/Index Name]
3991
58409-59-9 [RN]
8-(3-((1,1-Dimethylethyl)amino)-2-hydroxypropoxy)-5-methyl-2H-1-benzopyran-2-one
8-(3-(tert-Butylamino)-2-hydroxypropoxy)-5-methylcoumarin
8-[3-(tert-Butylamino)-2-hydroxypropoxy]-5-methyl-2H-chromen-2-one
8-[3-[(1,1-Dimethylethyl)amino]-2-hydroxypropoxy]-5-methyl-2H-1-benzopyran-2-one
8-{2-Hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}-5-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
8-{2-Hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}-5-methyl-2H-chromen-2-one [ACD/IUPAC Name]
More...

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

46CO4UPI6L [DBID]
C09TUL72DF [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 490.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 250.6±28.7 °C
Index of Refraction: 1.552
Molar Refractivity: 84.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): -0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.83
Polar Surface Area: 68 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 263.2±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-010  (Modified Grain method)
    Subcooled liquid VP: 8.12E-009 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):  2554
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3984 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.043E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -12.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0916
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5039  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6640  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7243
   Biowin6 (MITI Non-Linear Model):   0.5048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0995
 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):  1.08E-006 Pa (8.12E-009 mm Hg)
  Log Koa (Koawin est  ): 14.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77 
       Octanol/air (Koa) model:  34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.2260 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.059 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  228.6
      Log Koc:  2.359 

 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 = 0.145 (BCF = 1.397)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.644E+010  hours   (2.768E+009 days)
    Half-Life from Model Lake : 7.248E+011  hours   (3.02E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       1.96e-005       1.82         1000       
   Water     24.1            900          1000       
   Soil      75.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.39e+003 hr




                    

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