ChemSpider 2D Image | Ethyl 3-cyclopropyl-2-propynoate | C8H10O2

Ethyl 3-cyclopropyl-2-propynoate

  • Molecular FormulaC8H10O2
  • Average mass138.164 Da
  • Monoisotopic mass138.068085 Da
  • ChemSpider ID555351

More details:

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

2-Propynoic acid, 3-cyclopropyl-, ethyl ester [ACD/Index Name]
3-Cyclopropyl-2-propynoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-cyclopropyl-2-propynoate [ACD/IUPAC Name]
Ethyl 3-cyclopropylprop-2-ynoate
Ethyl-3-cyclopropylpropiolat [German] [ACD/IUPAC Name]
123844-20-2 [RN]
2-PROPYNOIC ACID 3-CYCLOPROPYL-,ETHYL ESTER
2-Propynoic acid, 3-cyclopropyl-, ethyl ester (9CI)
2-Propynoic acid,3-cyclopropyl-, ethyl ester
ethyl 3-cyclopropylpropiolate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 218.2±7.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.5±3.0 kJ/mol
    Flash Point: 98.2±6.1 °C
    Index of Refraction: 1.481
    Molar Refractivity: 36.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 19.58
    ACD/KOC (pH 5.5): 292.57
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 19.58
    ACD/KOC (pH 7.4): 292.57
    Polar Surface Area: 26 Å2
    Polarizability: 14.6±0.5 10-24cm3
    Surface Tension: 38.0±5.0 dyne/cm
    Molar Volume: 129.6±5.0 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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.632  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1926
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2244 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.966E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -2.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8559
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0340  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8774  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7466
   Biowin6 (MITI Non-Linear Model):   0.8552
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7538
 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):  76.7 Pa (0.575 mm Hg)
  Log Koa (Koawin est  ): 4.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E-008 
       Octanol/air (Koa) model:  1.52E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.41E-006 
       Mackay model           :  3.13E-006 
       Octanol/air (Koa) model:  1.22E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2269 E-12 cm3/molecule-sec
      Half-Life =     0.953 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.433 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.27E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.95
      Log Koc:  1.881 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.762E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.845  days   
  Kb Half-Life at pH 7:     168.454  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.784 (BCF = 6.082)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      21.74  hours
    Half-Life from Model Lake :      335.8  hours   (13.99 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  percent
    Total to Air:                1.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.64            22.8         1000       
   Water     32              360          1000       
   Soil      65.3            720          1000       
   Sediment  0.105           3.24e+003    0          
     Persistence Time: 380 hr

    Click to predict properties on the Chemicalize site


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