ChemSpider 2D Image | 3486 | C6H10O2

3486

  • Molecular FormulaC6H10O2
  • Average mass114.142 Da
  • Monoisotopic mass114.068077 Da
  • ChemSpider ID379520
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Buténoate d'éthyle [French] [ACD/IUPAC Name]
234-125-9 [EINECS]
2-Butenoic acid, ethyl ester, (2E)- [ACD/Index Name]
2U1VO2 &&E or trans Form [WLN]
3486
623-70-1 [RN]
Ethyl (2E)-2-butenoate [ACD/IUPAC Name]
Ethyl (2E)-but-2-enoate
ethyl (E)-2-crotonate
Ethyl crotonate
More...

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

99YUC7A1X1 [DBID]
140996_ALDRICH [DBID]
167940_ALDRICH [DBID]
28020_FLUKA [DBID]
AI3-05622 [DBID]
AIDS017642 [DBID]
AIDS-017642 [DBID]
BRN 0635834 [DBID]
BRN 1720418 [DBID]
CCRIS 4693 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
      Oil Liquid Novochemy [NC-42618]
    • Stability:

      Stable. Highly flammable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 3000 mg kg-1, SKN-GPG LD50 > 5000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11/1/1934 12:00:00 AM Alfa Aesar A12529
      11-34 Alfa Aesar A12529
      20/21/22 Novochemy [NC-42618]
      20/21/36/37/39 Novochemy [NC-42618]
      3 Alfa Aesar A12529
      9-16-20-26-33-36/37/39-45-60 Alfa Aesar A12529
      Danger Alfa Aesar A12529
      DANGER: FLAMMABLE, burns skin and eyes Alfa Aesar A12529
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar A12529
      GHS07; GHS09 Novochemy [NC-42618]
      H225-H314 Alfa Aesar A12529
      H332; H403 Novochemy [NC-42618]
      Nov-34 Alfa Aesar A12529
      P102; P210; P262; P270; P302+P352; P308+P344 Novochemy [NC-42618]
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A12529
      Safety glasses, good ventilation. Remove sources of ignitionfrom the working area. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Novochemy [NC-42618]
      Xn Novochemy [NC-42618]
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 138.0±0.0 °C at 760 mmHg
Vapour Pressure: 6.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.5±3.0 kJ/mol
Flash Point: 28.3±0.0 °C
Index of Refraction: 1.422
Molar Refractivity: 31.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.85
ACD/KOC (pH 5.5): 204.23
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.85
ACD/KOC (pH 7.4): 204.23
Polar Surface Area: 26 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 124.7±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  132.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.46  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  136.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4259
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9411.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-004  atm-m3/mole
   Group Method:   6.14E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.631E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -2.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8674
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0871  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9120  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7789
   Biowin6 (MITI Non-Linear Model):   0.9004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7277
 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):  916 Pa (6.87 mm Hg)
  Log Koa (Koawin est  ): 3.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-009 
       Octanol/air (Koa) model:  1.33E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.18E-007 
       Mackay model           :  2.62E-007 
       Octanol/air (Koa) model:  1.07E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5377 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  24.1977 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.959 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.304 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): 1.9E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.85
      Log Koc:  1.339 

 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 = 0.556 (BCF = 3.599)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      11.28  hours
    Half-Life from Model Lake :      212.6  hours   (8.859 days)

 Removal In Wastewater Treatment:
    Total removal:               5.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                3.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.8             9.56         1000       
   Water     37.1            360          1000       
   Soil      61              720          1000       
   Sediment  0.0951          3.24e+003    0          
     Persistence Time: 317 hr




                    

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