ChemSpider 2D Image | Ethyl 1-cyclobutene-1-carboxylate | C7H10O2

Ethyl 1-cyclobutene-1-carboxylate

  • Molecular FormulaC7H10O2
  • Average mass126.153 Da
  • Monoisotopic mass126.068077 Da
  • ChemSpider ID11233121

More details:

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

181941-46-8 [RN]
1-Cyclobutène-1-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1-Cyclobutene-1-carboxylic acid, ethyl ester [ACD/Index Name]
Ethyl 1-cyclobutene-1-carboxylate [ACD/IUPAC Name]
Ethyl-1-cyclobuten-1-carboxylat [German] [ACD/IUPAC Name]
1-cyclobutenecarboxylic acid ethyl ester
ethyl cyclobut-1-ene-1-carboxylate
MFCD28967426

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

    Density: 1.1±0.0 g/cm3
    Boiling Point: 158.7±0.0 °C at 760 mmHg
    Vapour Pressure: 2.6±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 39.5±0.0 kJ/mol
    Flash Point: 49.0±0.0 °C
    Index of Refraction: 1.490
    Molar Refractivity: 33.6±0.0 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): 1.84
    ACD/BCF (pH 5.5): 14.78
    ACD/KOC (pH 5.5): 239.26
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 14.78
    ACD/KOC (pH 7.4): 239.26
    Polar Surface Area: 26 Å2
    Polarizability: 13.3±0.0 10-24cm3
    Surface Tension: 38.6±0.0 dyne/cm
    Molar Volume: 116.4±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  161.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1636
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4750.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-004  atm-m3/mole
   Group Method:   6.43E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.384E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -2.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8617
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0606  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8947  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7760
   Biowin6 (MITI Non-Linear Model):   0.9072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6408
 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):  285 Pa (2.14 mm Hg)
  Log Koa (Koawin est  ): 4.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E-008 
       Octanol/air (Koa) model:  5.31E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.8E-007 
       Mackay model           :  8.41E-007 
       Octanol/air (Koa) model:  4.25E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.7200 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.923 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 6.1E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.04
      Log Koc:  1.624 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.891 (BCF = 7.781)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      11.37  hours
    Half-Life from Model Lake :      218.3  hours   (9.094 days)

 Removal In Wastewater Treatment:
    Total removal:               5.53  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.16  percent
    Total to Air:                3.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.434           2.52         1000       
   Water     30.5            360          1000       
   Soil      69              720          1000       
   Sediment  0.116           3.24e+003    0          
     Persistence Time: 358 hr

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