ChemSpider 2D Image | Ethyl 4-pentynoate | C7H10O2

Ethyl 4-pentynoate

  • Molecular FormulaC7H10O2
  • Average mass126.153 Da
  • Monoisotopic mass126.068077 Da
  • ChemSpider ID126987

More details:

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

4-Pentynoate d'éthyle [French] [ACD/IUPAC Name]
4-Pentynoic acid ethyl ester
4-Pentynoic acid, ethyl ester [ACD/Index Name]
63093-41-4 [RN]
Ethyl 4-pentynoate [ACD/IUPAC Name]
Ethyl pent-4-ynoate
Ethyl-4-pentinoat [German] [ACD/IUPAC Name]
ethyl pent-4-ynoate（ws200021）
ethylpent-4-ynoate
MFCD18976214

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

Density: 1.0±0.1 g/cm3
Boiling Point: 162.1±23.0 °C at 760 mmHg
Vapour Pressure: 2.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.9±3.0 kJ/mol
Flash Point: 50.9±20.0 °C
Index of Refraction: 1.432
Molar Refractivity: 34.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.72
ACD/KOC (pH 5.5): 163.99
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.72
ACD/KOC (pH 7.4): 163.99
Polar Surface Area: 26 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 131.3±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  156.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4377
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2677.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-005  atm-m3/mole
   Group Method:   1.14E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.145E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -2.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.130
      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)    :   0.8292
   Biowin6 (MITI Non-Linear Model):   0.9333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0063
 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):  367 Pa (2.75 mm Hg)
  Log Koa (Koawin est  ): 4.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-009 
       Octanol/air (Koa) model:  3.31E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.96E-007 
       Mackay model           :  6.55E-007 
       Octanol/air (Koa) model:  2.65E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1666 E-12 cm3/molecule-sec
      Half-Life =     1.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.625 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): 4.75E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.3
      Log Koc:  1.605 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.860E-002  L/mol-sec
  Kb Half-Life at pH 8:     165.075  days   
  Kb Half-Life at pH 7:       4.520  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.506 (BCF = 3.204)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      58.83  hours   (2.451 days)
    Half-Life from Model Lake :        736  hours   (30.67 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                0.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.65            25.2         1000       
   Water     37.1            360          1000       
   Soil      60.2            720          1000       
   Sediment  0.0916          3.24e+003    0          
     Persistence Time: 376 hr

Click to predict properties on the Chemicalize site


Advertisement