ChemSpider 2D Image | Diethyl [3-(3-ethylphenoxy)propyl]malonate | C18H26O5

Diethyl [3-(3-ethylphenoxy)propyl]malonate

  • Molecular FormulaC18H26O5
  • Average mass322.396 Da
  • Monoisotopic mass322.178009 Da
  • ChemSpider ID1718993

More details:

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

[3-(3-Éthylphénoxy)propyl]malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl [3-(3-ethylphenoxy)propyl]malonate [ACD/IUPAC Name]
Diethyl-[3-(3-ethylphenoxy)propyl]malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[3-(3-ethylphenoxy)propyl]-, diethyl ester [ACD/Index Name]

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

MLS000534669 [DBID]
SMR000142086 [DBID]
ZINC03003161 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 417.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 180.2±27.4 °C
Index of Refraction: 1.492
Molar Refractivity: 87.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 604.48
ACD/KOC (pH 5.5): 3408.15
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 604.48
ACD/KOC (pH 7.4): 3408.13
Polar Surface Area: 62 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 302.2±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.5E-005  (Modified Grain method)
    Subcooled liquid VP: 5.38E-005 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):  1.122
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.9317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.701E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -6.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1290
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6341  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8491  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8105
   Biowin6 (MITI Non-Linear Model):   0.8693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5797
 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):  0.00717 Pa (5.38E-005 mm Hg)
  Log Koa (Koawin est  ): 10.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000418 
       Octanol/air (Koa) model:  0.0209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0149 
       Mackay model           :  0.0324 
       Octanol/air (Koa) model:  0.626 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.5300 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.820 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0236 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1877
      Log Koc:  3.274 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.278E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.700  years  
  Kb Half-Life at pH 7:      66.998  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.823 (BCF = 665.5)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.645E+004  hours   (4019 days)
    Half-Life from Model Lake : 1.052E+006  hours   (4.385E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.0479          3.64         1000       
   Water     11.5            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  10.4            8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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