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ChemSpider 2D Image | 2-Ethylhexyl 3-methoxypropyl adipate | C18H34O5

2-Ethylhexyl 3-methoxypropyl adipate

  • Molecular FormulaC18H34O5
  • Average mass330.460 Da
  • Monoisotopic mass330.240631 Da
  • ChemSpider ID2287671

More details:

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

1-(2-ETHYLHEXYL) 6-(3-METHOXYPROPYL) HEXANEDIOATE
288-185-6 [EINECS]
2-Ethylhexyl 3-methoxypropyl adipate [ACD/IUPAC Name]
2-Ethylhexyl-3-methoxypropyladipat [German] [ACD/IUPAC Name]
85670-21-9 [RN]
Adipate de 2-éthylhexyle et de 3-méthoxypropyle [French] [ACD/IUPAC Name]
Hexanedioic acid, 2-ethylhexyl 3-methoxypropyl ester [ACD/Index Name]
Hexanedioic acid,1-(2-ethylhexyl) 6-(3-methoxypropyl) ester
Hexanedioic acid,1-(2-ethylhexyl)6-(3-methoxypropyl)ester

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

Density: 1.0±0.1 g/cm3
Boiling Point: 402.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 171.0±23.2 °C
Index of Refraction: 1.447
Molar Refractivity: 90.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2573.27
ACD/KOC (pH 5.5): 9612.17
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2573.27
ACD/KOC (pH 7.4): 9612.17
Polar Surface Area: 62 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 339.4±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000119  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.4642
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8108 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-007  atm-m3/mole
   Group Method:   4.99E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.115E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -5.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6996
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0390  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0882  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9615
   Biowin6 (MITI Non-Linear Model):   0.9470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5121
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0159 Pa (0.000119 mm Hg)
  Log Koa (Koawin est  ): 10.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000189 
       Octanol/air (Koa) model:  0.00384 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00678 
       Mackay model           :  0.0149 
       Octanol/air (Koa) model:  0.235 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1412 E-12 cm3/molecule-sec
      Half-Life =     0.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  458.5
      Log Koc:  2.661 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.733E-002  L/mol-sec
  Kb Half-Life at pH 8:      91.856  days   
  Kb Half-Life at pH 7:       2.515  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.125 (BCF = 133.4)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.133E+005  hours   (8887 days)
    Half-Life from Model Lake : 2.327E+006  hours   (9.696E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       0.0682          9.12         1000       
   Water     13.4            360          1000       
   Soil      72.1            720          1000       
   Sediment  14.4            3.24e+003    0          
     Persistence Time: 848 hr

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