Deprecated ChemSpider Record

You have reached the page for a ChemSpider record that has been deprecated.

This page is not active and is only accessible by directly using this URL. If you have been directed here from another website or database please notify the administrator of that resource. See below for more details.

ChemSpider 2D Image | Ethyl (2E)-5-hydroxy-2-pentenoate | C7H12O3

Ethyl (2E)-5-hydroxy-2-pentenoate

  • Molecular FormulaC7H12O3
  • Average mass144.168 Da
  • Monoisotopic mass144.078644 Da
  • ChemSpider ID10381840

  • Double-bond stereo - Double-bond stereo

More details:

Date of deprecation: 11:13, Feb 21, 2014
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

(2E)-5-Hydroxy-2-penténoate d'éthyle [French] [ACD/IUPAC Name]
2-Pentenoic acid, 5-hydroxy-, ethyl ester, (2E)- [ACD/Index Name]
Ethyl (2E)-5-hydroxy-2-pentenoate [ACD/IUPAC Name]
Ethyl-(2E)-5-hydroxy-2-pentenoat [German] [ACD/IUPAC Name]
(E)-ethyl 5-hydroxypent-2-enoate
(E)-ethyl 5-hydroxypent-2-enoate(WXC09715)
13038-13-6 [RN]
ETHYL (2E)-5-HYDROXYPENT-2-ENOATE
ETHYL 5-HYDROXYPENT-2-ENOATE

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

    Density: 1.0±0.0 g/cm3
    Boiling Point: 230.4±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 54.3±0.0 kJ/mol
    Flash Point: 94.0±0.0 °C
    Index of Refraction: 1.458
    Molar Refractivity: 37.8±0.0 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.88
    ACD/LogD (pH 5.5): 0.88
    ACD/BCF (pH 5.5): 2.75
    ACD/KOC (pH 5.5): 71.76
    ACD/LogD (pH 7.4): 0.88
    ACD/BCF (pH 7.4): 2.75
    ACD/KOC (pH 7.4): 71.76
    Polar Surface Area: 47 Å2
    Polarizability: 15.0±0.0 10-24cm3
    Surface Tension: 35.8±0.0 dyne/cm
    Molar Volume: 138.7±0.0 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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0112  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.139e+004
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83860 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.34E-009  atm-m3/mole
   Group Method:   1.20E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.976E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -6.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0118
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1807  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9981  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9491
   Biowin6 (MITI Non-Linear Model):   0.9600
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9921
 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):  1.39 Pa (0.0104 mm Hg)
  Log Koa (Koawin est  ): 7.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-006 
       Octanol/air (Koa) model:  2.94E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-005 
       Mackay model           :  0.000173 
       Octanol/air (Koa) model:  0.000235 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.7114 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  29.3714 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.805 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.370 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000126 (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 :  8.835E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.486  years  
  Kb Half-Life at pH 7:      24.859  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.858E+005  hours   (2.441E+004 days)
    Half-Life from Model Lake : 6.391E+006  hours   (2.663E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0268          8.02         1000       
   Water     37              360          1000       
   Soil      62.9            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 584 hr

    Click to predict properties on the Chemicalize site


    Advertisement