ChemSpider 2D Image | 3-methylbutyl {[3-(4-tert-butylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate | C26H30O6

3-methylbutyl {[3-(4-tert-butylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate

  • Molecular FormulaC26H30O6
  • Average mass438.513 Da
  • Monoisotopic mass438.204254 Da
  • ChemSpider ID1273242

More details:

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

({3-[4-(2-Méthyl-2-propanyl)phénoxy]-4-oxo-4H-chromén-7-yl}oxy)acétate de 3-méthylbutyle [French] [ACD/IUPAC Name]
3-Methylbutyl ({3-[4-(2-methyl-2-propanyl)phenoxy]-4-oxo-4H-chromen-7-yl}oxy)acetate [ACD/IUPAC Name]
3-methylbutyl {[3-(4-tert-butylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate
3-Methylbutyl-({3-[4-(2-methyl-2-propanyl)phenoxy]-4-oxo-4H-chromen-7-yl}oxy)acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-[[3-[4-(1,1-dimethylethyl)phenoxy]-4-oxo-4H-1-benzopyran-7-yl]oxy]-, 3-methylbutyl ester [ACD/Index Name]
329225-61-8 [RN]
3-methylbutyl 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxyacetate
3-METHYLBUTYL 2-{[3-(4-TERT-BUTYLPHENOXY)-4-OXO-4H-CHROMEN-7-YL]OXY}ACETATE
3-METHYLBUTYL 2-{[3-(4-TERT-BUTYLPHENOXY)-4-OXOCHROMEN-7-YL]OXY}ACETATE
3-methylbutyl 2-{3-[4-(tert-butyl)phenoxy]-4-oxochromen-7-yloxy}acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01770143 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 534.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 227.8±30.2 °C
    Index of Refraction: 1.551
    Molar Refractivity: 120.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.72
    ACD/LogD (pH 5.5): 6.00
    ACD/BCF (pH 5.5): 21442.03
    ACD/KOC (pH 5.5): 43843.61
    ACD/LogD (pH 7.4): 6.00
    ACD/BCF (pH 7.4): 21442.03
    ACD/KOC (pH 7.4): 43843.61
    Polar Surface Area: 71 Å2
    Polarizability: 47.8±0.5 10-24cm3
    Surface Tension: 43.9±3.0 dyne/cm
    Molar Volume: 378.2±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) =  6.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.08E-011  (Modified Grain method)
    Subcooled liquid VP: 8.95E-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):  0.005316
       log Kow used: 6.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011322 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 :   1.57E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.685E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.46  (KowWin est)
  Log Kaw used:  -7.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9316
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9613  (months      )
   Biowin4 (Primary Survey Model) :   3.4997  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6857
   Biowin6 (MITI Non-Linear Model):   0.4178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4114
 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):  1.19E-006 Pa (8.95E-009 mm Hg)
  Log Koa (Koawin est  ): 13.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51 
       Octanol/air (Koa) model:  11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.6550 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 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): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.69E+004
      Log Koc:  4.825 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.569E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.248  days   
  Kb Half-Life at pH 7:      22.479  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.437 (BCF = 2735)
       log Kow used: 6.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.809E+005  hours   (3.254E+004 days)
    Half-Life from Model Lake : 8.519E+006  hours   (3.55E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.38  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.60  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       0.00952         0.918        1000       
   Water     1.99            1.44e+003    1000       
   Soil      33.3            2.88e+003    1000       
   Sediment  64.7            1.3e+004     0          
     Persistence Time: 4.35e+003 hr

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