ChemSpider 2D Image | 2-(Ethoxycarbonyl)-3-propylhexanoic acid | C12H22O4

2-(Ethoxycarbonyl)-3-propylhexanoic acid

  • Molecular FormulaC12H22O4
  • Average mass230.301 Da
  • Monoisotopic mass230.151810 Da
  • ChemSpider ID2056160

More details:

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

2-(Ethoxycarbonyl)-3-propylhexanoic acid [ACD/IUPAC Name]
2-(Ethoxycarbonyl)-3-propylhexansäure [German] [ACD/IUPAC Name]
255714-16-0 [RN]
Acide 2-(éthoxycarbonyl)-3-propylhexanoïque [French] [ACD/IUPAC Name]
Propanedioic acid, 2-(1-propylbutyl)-, monoethyl ester [ACD/Index Name]
[255714-16-0] [RN]
2-[[amino-(2-methylanilino)methylene]amino]acetic acid;tert-Butyl (2,5-dioxopyrrolidin-1-yl) carbonate
2-ethoxycarbonyl-3-propylhexanoic acid
MFCD00829131 [MDL number]
PROPANEDIOIC ACID,2-(1-PROPYLBUTYL)-, 1-ETHYL ESTER

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

CDS1_000061 [DBID]
DivK1c_001101 [DBID]
Maybridge1_002349 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 331.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 63.2±6.0 kJ/mol
    Flash Point: 117.0±16.7 °C
    Index of Refraction: 1.453
    Molar Refractivity: 60.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 3.23
    ACD/KOC (pH 5.5): 23.90
    ACD/LogD (pH 7.4): -0.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 64 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 35.6±3.0 dyne/cm
    Molar Volume: 225.5±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000129  (Modified Grain method)
    Subcooled liquid VP: 0.000566 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):  92.3
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  459.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.235E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -6.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8848
   Biowin2 (Non-Linear Model)     :   0.9886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1950  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1300  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6988
   Biowin6 (MITI Non-Linear Model):   0.8121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7542
 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):  0.0755 Pa (0.000566 mm Hg)
  Log Koa (Koawin est  ): 9.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E-005 
       Octanol/air (Koa) model:  0.00122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00143 
       Mackay model           :  0.00317 
       Octanol/air (Koa) model:  0.0892 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8049 E-12 cm3/molecule-sec
      Half-Life =     0.906 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.873 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0023 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.15
      Log Koc:  1.593 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.249E-005  L/mol-sec
  Kb Half-Life at pH 8:     675.915  years  
  Kb Half-Life at pH 7:    6759.149  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.052E+004  hours   (2938 days)
    Half-Life from Model Lake : 7.694E+005  hours   (3.206E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       0.191           21.7         1000       
   Water     17.2            360          1000       
   Soil      82              720          1000       
   Sediment  0.635           3.24e+003    0          
     Persistence Time: 728 hr

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