ChemSpider 2D Image | Isopropyl 2-{[3-(4-tert-butylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}propanoate | C25H28O6

Isopropyl 2-{[3-(4-tert-butylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}propanoate

  • Molecular FormulaC25H28O6
  • Average mass424.486 Da
  • Monoisotopic mass424.188599 Da
  • ChemSpider ID2068394

More details:






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

2-({3-[4-(2-Méthyl-2-propanyl)phénoxy]-4-oxo-4H-chromén-7-yl}oxy)propanoate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl 2-({3-[4-(2-methyl-2-propanyl)phenoxy]-4-oxo-4H-chromen-7-yl}oxy)propanoate [ACD/IUPAC Name]
Isopropyl 2-{[3-(4-tert-butylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}propanoate
Isopropyl-2-({3-[4-(2-methyl-2-propanyl)phenoxy]-4-oxo-4H-chromen-7-yl}oxy)propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-[[3-[4-(1,1-dimethylethyl)phenoxy]-4-oxo-4H-1-benzopyran-7-yl]oxy]-, 1-methylethyl ester [ACD/Index Name]
329225-59-4 [RN]
c25h28o6
isopropyl 2-((3-(4-(tert-butyl)phenoxy)-4-oxo-4H-chromen-7-yl)oxy)propanoate
methylethyl 2-{3-[4-(tert-butyl)phenoxy]-4-oxochromen-7-yloxy}propanoate
propan-2-yl 2-{[3-(4-tert-butylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}propanoate

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

ChemDiv1_007294 [DBID]
EU-0075130 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 518.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 222.0±30.2 °C
Index of Refraction: 1.554
Molar Refractivity: 116.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 5.37
ACD/BCF (pH 5.5): 7080.20
ACD/KOC (pH 5.5): 19835.99
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7080.20
ACD/KOC (pH 7.4): 19835.99
Polar Surface Area: 71 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 362.0±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-010  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  0.01976
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0063253 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.519E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -7.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9383
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9923  (months      )
   Biowin4 (Primary Survey Model) :   3.5200  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5289
   Biowin6 (MITI Non-Linear Model):   0.2149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7348
 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):  3.53E-006 Pa (2.65E-008 mm Hg)
  Log Koa (Koawin est  ): 13.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.849 
       Octanol/air (Koa) model:  4.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.1912 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.539 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.375000 E-17 cm3/molecule-sec
      Half-Life =     0.262 Days (at 7E11 mol/cm3)
      Half-Life =      6.287 Hrs
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.252E+004
      Log Koc:  4.512 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.991E-002  L/mol-sec
  Kb Half-Life at pH 8:      89.224  days   
  Kb Half-Life at pH 7:       2.443  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.002 (BCF = 1005)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.022E+006  hours   (4.26E+004 days)
    Half-Life from Model Lake : 1.115E+007  hours   (4.647E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  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       0.0107          0.92         1000       
   Water     3.31            1.44e+003    1000       
   Soil      40.2            2.88e+003    1000       
   Sediment  56.5            1.3e+004     0          
     Persistence Time: 3.72e+003 hr




                    

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