ChemSpider 2D Image | 7-Hydroxy-3-[4-(2-methyl-2-propanyl)phenoxy]-8-(4-morpholinylmethyl)-4H-chromen-4-one | C24H27NO5

7-Hydroxy-3-[4-(2-methyl-2-propanyl)phenoxy]-8-(4-morpholinylmethyl)-4H-chromen-4-one

  • Molecular FormulaC24H27NO5
  • Average mass409.475 Da
  • Monoisotopic mass409.188934 Da
  • ChemSpider ID4505537

More details:

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

4H-1-Benzopyran-4-one, 3-[4-(1,1-dimethylethyl)phenoxy]-7-hydroxy-8-(4-morpholinylmethyl)- [ACD/Index Name]
7-Hydroxy-3-[4-(2-methyl-2-propanyl)phenoxy]-8-(4-morpholinylmethyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Hydroxy-3-[4-(2-methyl-2-propanyl)phenoxy]-8-(4-morpholinylmethyl)-4H-chromen-4-one [ACD/IUPAC Name]
7-Hydroxy-3-[4-(2-méthyl-2-propanyl)phénoxy]-8-(4-morpholinylméthyl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-(4-tert-butylphenoxy)-7-hydroxy-8-(4-morpholinylmethyl)-4H-chromen-4-one
3-(4-tert-butylphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one
3-(4-TERT-BUTYLPHENOXY)-7-HYDROXY-8-[(MORPHOLIN-4-YL)METHYL]-4H-CHROMEN-4-ONE
3-[4-(tert-butyl)phenoxy]-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one

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

BIM-0001546.P001 [DBID]
CBMicro_001436 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 557.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 290.8±30.1 °C
Index of Refraction: 1.606
Molar Refractivity: 112.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 66.53
ACD/KOC (pH 5.5): 454.81
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 31.83
ACD/KOC (pH 7.4): 217.58
Polar Surface Area: 68 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 327.1±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-014  (Modified Grain method)
    Subcooled liquid VP: 6.15E-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):  2.617
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.414 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.877E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -12.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2338
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8894  (months      )
   Biowin4 (Primary Survey Model) :   2.9804  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1347
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4637
 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):  8.2E-010 Pa (6.15E-012 mm Hg)
  Log Koa (Koawin est  ): 16.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66E+003 
       Octanol/air (Koa) model:  7.62E+003 
   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 = 335.6149 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.946 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    64.230003 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     25.693 Min
   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    :  25.42
      Log Koc:  1.405 

 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 = 2.013 (BCF = 103.1)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.539E+011  hours   (1.891E+010 days)
    Half-Life from Model Lake : 4.952E+012  hours   (2.063E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.0021          0.275        1000       
   Water     10.5            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.952           1.3e+004     0          
     Persistence Time: 2.37e+003 hr

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