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ChemSpider 2D Image | Diethyl {5-[2-(2-methyl-2-propanyl)phenoxy]pentyl}malonate | C22H34O5

Diethyl {5-[2-(2-methyl-2-propanyl)phenoxy]pentyl}malonate

  • Molecular FormulaC22H34O5
  • Average mass378.502 Da
  • Monoisotopic mass378.240631 Da
  • ChemSpider ID2120385

More details:

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

{5-[2-(2-Méthyl-2-propanyl)phénoxy]pentyl}malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl {5-[2-(2-methyl-2-propanyl)phenoxy]pentyl}malonate [ACD/IUPAC Name]
Diethyl-{5-[2-(2-methyl-2-propanyl)phenoxy]pentyl}malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[5-[2-(1,1-dimethylethyl)phenoxy]pentyl]-, diethyl ester [ACD/Index Name]
diethyl [5-(2-tert-butylphenoxy)pentyl]malonate

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

BIM-0019852.P001 [DBID]
CBMicro_019855 [DBID]
ZINC04950419 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 462.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 196.8±28.8 °C
Index of Refraction: 1.485
Molar Refractivity: 105.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.71
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 7669.82
ACD/KOC (pH 5.5): 21004.87
ACD/LogD (pH 7.4): 5.41
ACD/BCF (pH 7.4): 7669.79
ACD/KOC (pH 7.4): 21004.80
Polar Surface Area: 62 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 369.0±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) =  6.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-006  (Modified Grain method)
    Subcooled liquid VP: 7.78E-006 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):  0.01344
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019144 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.338E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.43  (KowWin est)
  Log Kaw used:  -5.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8637
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3729  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6832  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8665
   Biowin6 (MITI Non-Linear Model):   0.8451
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2601
 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):  0.00104 Pa (7.78E-006 mm Hg)
  Log Koa (Koawin est  ): 12.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00289 
       Octanol/air (Koa) model:  0.476 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0946 
       Mackay model           :  0.188 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.1200 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.487E+004
      Log Koc:  4.172 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.949E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.448  years  
  Kb Half-Life at pH 7:      74.484  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.250 (BCF = 1.779e+004)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.36E+004  hours   (1400 days)
    Half-Life from Model Lake : 3.667E+005  hours   (1.528E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.55  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       0.0525          5.69         1000       
   Water     2.59            900          1000       
   Soil      36.3            1.8e+003     1000       
   Sediment  61.1            8.1e+003     0          
     Persistence Time: 3.13e+003 hr

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