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

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

  • Molecular FormulaC26H30O6
  • Average mass438.513 Da
  • Monoisotopic mass438.204254 Da
  • ChemSpider ID1273237

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 pentyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[3-[4-(1,1-dimethylethyl)phenoxy]-4-oxo-4H-1-benzopyran-7-yl]oxy]-, pentyl ester [ACD/Index Name]
Pentyl ({3-[4-(2-methyl-2-propanyl)phenoxy]-4-oxo-4H-chromen-7-yl}oxy)acetate [ACD/IUPAC Name]
Pentyl {[3-(4-tert-butylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate
Pentyl-({3-[4-(2-methyl-2-propanyl)phenoxy]-4-oxo-4H-chromen-7-yl}oxy)acetat [German] [ACD/IUPAC Name]
329225-58-3 [RN]
AC1LTJKO
AKOS001638376
C26H30O6
MCULE-2140289928
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/15287028 [DBID]
ZINC01770133 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 538.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 229.8±30.2 °C
Index of Refraction: 1.552
Molar Refractivity: 120.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.91
ACD/LogD (pH 5.5): 6.19
ACD/BCF (pH 5.5): 29904.34
ACD/KOC (pH 5.5): 55630.77
ACD/LogD (pH 7.4): 6.19
ACD/BCF (pH 7.4): 29904.34
ACD/KOC (pH 7.4): 55630.77
Polar Surface Area: 71 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 377.8±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) =  6.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-011  (Modified Grain method)
    Subcooled liquid VP: 5.94E-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):  0.004601
       log Kow used: 6.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0006756 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]:  5.380E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.54  (KowWin est)
  Log Kaw used:  -7.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0400
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2597  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7688  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8347
   Biowin6 (MITI Non-Linear Model):   0.6473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4317
 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):  7.92E-007 Pa (5.94E-009 mm Hg)
  Log Koa (Koawin est  ): 13.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79 
       Octanol/air (Koa) model:  13.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.6633 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.982E+004
      Log Koc:  4.902 

 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 = 3.494 (BCF = 3116)
       log Kow used: 6.54 (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:              93.49  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.71  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       0.0144          0.918        1000       
   Water     2.58            900          1000       
   Soil      31.1            1.8e+003     1000       
   Sediment  66.3            8.1e+003     0          
     Persistence Time: 2.9e+003 hr




                    

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