ChemSpider 2D Image | 2-ethyladipic acid | C8H14O4

2-ethyladipic acid

  • Molecular FormulaC8H14O4
  • Average mass174.194 Da
  • Monoisotopic mass174.089203 Da
  • ChemSpider ID134370

More details:

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

22935-13-3 [RN]
2-ethyladipic acid
2-Ethylhexandisäure [German] [ACD/IUPAC Name]
2-Ethylhexanedioic acid [ACD/IUPAC Name]
Acide 2-éthylhexanedioïque [French] [ACD/IUPAC Name]
Hexanedioic acid, 2-ethyl- [ACD/Index Name]
2-Ethyladipate
Ethyladipate
2-ethyl-hexanedioic acid
Ethyladipic acid

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

RP523OY2HV [DBID]
UNII:RP523OY2HV [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 344.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 64.6±6.0 kJ/mol
Flash Point: 176.2±16.9 °C
Index of Refraction: 1.474
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): -0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.37
ACD/LogD (pH 7.4): -3.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 150.2±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000412 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):  1.56e+004
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7123 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-011  atm-m3/mole
   Group Method:   2.50E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.419E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -9.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8100
   Biowin2 (Non-Linear Model)     :   0.8607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5434  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3676  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7036
   Biowin6 (MITI Non-Linear Model):   0.8028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0682
 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):  0.0549 Pa (0.000412 mm Hg)
  Log Koa (Koawin est  ): 10.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46E-005 
       Octanol/air (Koa) model:  0.00493 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00197 
       Mackay model           :  0.00435 
       Octanol/air (Koa) model:  0.283 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2451 E-12 cm3/molecule-sec
      Half-Life =     1.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00316 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.61
      Log Koc:  1.836 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.091E+008  hours   (1.288E+007 days)
    Half-Life from Model Lake : 3.372E+009  hours   (1.405E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       8.43e-005       31.1         1000       
   Water     30.1            208          1000       
   Soil      69.8            416          1000       
   Sediment  0.0586          1.87e+003    0          
     Persistence Time: 405 hr

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