ChemSpider 2D Image | Diethyl [4-(2-allyl-4-methylphenoxy)butyl]malonate | C21H30O5

Diethyl [4-(2-allyl-4-methylphenoxy)butyl]malonate

  • Molecular FormulaC21H30O5
  • Average mass362.460 Da
  • Monoisotopic mass362.209320 Da
  • ChemSpider ID2195745

More details:






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

[4-(2-Allyl-4-méthylphénoxy)butyl]malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl [4-(2-allyl-4-methylphenoxy)butyl]malonate [ACD/IUPAC Name]
Diethyl-[4-(2-allyl-4-methylphenoxy)butyl]malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[4-[4-methyl-2-(2-propen-1-yl)phenoxy]butyl]-, diethyl ester [ACD/Index Name]

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

ZINC04845037 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 450.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 192.9±28.8 °C
Index of Refraction: 1.498
Molar Refractivity: 101.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2918.19
ACD/KOC (pH 5.5): 10517.78
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2918.18
ACD/KOC (pH 7.4): 10517.74
Polar Surface Area: 62 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 346.5±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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-006  (Modified Grain method)
    Subcooled liquid VP: 8.17E-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):  0.04162
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027262 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.209E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -6.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1646
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4708  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7228  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7921
   Biowin6 (MITI Non-Linear Model):   0.8055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1883
 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):  0.00109 Pa (8.17E-006 mm Hg)
  Log Koa (Koawin est  ): 12.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00275 
       Octanol/air (Koa) model:  0.355 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0905 
       Mackay model           :  0.181 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.8933 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.669 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.056E+004
      Log Koc:  4.024 

 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 = 3.896 (BCF = 7867)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.055E+004  hours   (2940 days)
    Half-Life from Model Lake : 7.698E+005  hours   (3.208E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.25  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       0.0307          2.91         1000       
   Water     3.85            900          1000       
   Soil      41.9            1.8e+003     1000       
   Sediment  54.3            8.1e+003     0          
     Persistence Time: 2.76e+003 hr




                    

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