ChemSpider 2D Image | AV2030000 | C8H14O4

AV2030000

  • Molecular FormulaC8H14O4
  • Average mass174.194 Da
  • Monoisotopic mass174.089203 Da
  • ChemSpider ID10807625

More details:

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

1-Ethyl hexanedioate
210-966-7 [EINECS]
626-86-8 [RN]
6-Ethoxy-6-oxohexanoic acid [ACD/IUPAC Name]
6-Ethoxy-6-oxohexansäure [German] [ACD/IUPAC Name]
Acide 6-éthoxy-6-oxohexanoïque [French] [ACD/IUPAC Name]
Adipic acid monoethyl ester
AV2030000
Hexanedioic acid, monoethyl ester [ACD/Index Name]
Mono-ethyl adipate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00004419 [DBID]
122769_ALDRICH [DBID]
CCRIS 4693 [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: 285.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 57.7±6.0 kJ/mol
Flash Point: 110.8±13.3 °C
Index of Refraction: 1.448
Molar Refractivity: 42.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.45
ACD/LogD (pH 7.4): -1.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 158.7±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) =  1.59
    Log Kow (Exper. database match) =  0.91
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00397  (Modified Grain method)
    MP  (exp database):  29 deg C
    BP  (exp database):  285 deg C
    Subcooled liquid VP: 0.00431 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):  2.436e+004
       log Kow used: 0.91 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7.6e+004 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17395 mg/L
    Wat Sol (Exper. database match) =  76000.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-009  atm-m3/mole
   Group Method:   4.35E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.735E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (exp database)
  Log Kaw used:  -6.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9115
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3190  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2109  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9663
   Biowin6 (MITI Non-Linear Model):   0.9625
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2451
 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):  0.575 Pa (0.00431 mm Hg)
  Log Koa (Koawin est  ): 7.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E-006 
       Octanol/air (Koa) model:  1.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000189 
       Mackay model           :  0.000417 
       Octanol/air (Koa) model:  0.000963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2255 E-12 cm3/molecule-sec
      Half-Life =     1.718 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000303 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.91 (expkow database)

 Volatilization from Water:
    Henry LC:  4.35E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.776E+006  hours   (7.402E+004 days)
    Half-Life from Model Lake : 1.938E+007  hours   (8.075E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0148          41.2         1000       
   Water     31.6            208          1000       
   Soil      68.3            416          1000       
   Sediment  0.0587          1.87e+003    0          
     Persistence Time: 398 hr

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