ChemSpider 2D Image | Ethyl (2E)-3-[4-(3-butyn-2-yloxy)phenyl]-2-butenoate | C16H18O3

Ethyl (2E)-3-[4-(3-butyn-2-yloxy)phenyl]-2-butenoate

  • Molecular FormulaC16H18O3
  • Average mass258.312 Da
  • Monoisotopic mass258.125580 Da
  • ChemSpider ID4944208
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-[4-(3-Butyn-2-yloxy)phényl]-2-buténoate d'éthyle [French] [ACD/IUPAC Name]
2-Butenoic acid, 3-(4-((1-methyl-2-propynyl)oxy)phenyl)-, ethyl ester, (E)-
2-Butenoic acid, 3-[4-[(1-methyl-2-propyn-1-yl)oxy]phenyl]-, ethyl ester, (2E)- [ACD/Index Name]
Ethyl (2E)-3-[4-(3-butyn-2-yloxy)phenyl]-2-butenoate [ACD/IUPAC Name]
Ethyl-(2E)-3-[4-(3-butin-2-yloxy)phenyl]-2-butenoat [German] [ACD/IUPAC Name]
87979-81-5 [RN]
Ethyl-β-methyl-4-(1-methyl-2-propynyloxy)cinnamate
Ro 03-6037
Ro-03-6037

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

Density: 1.1±0.1 g/cm3
Boiling Point: 377.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 158.7±19.2 °C
Index of Refraction: 1.524
Molar Refractivity: 74.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 326.18
ACD/KOC (pH 5.5): 2191.51
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 326.18
ACD/KOC (pH 7.4): 2191.51
Polar Surface Area: 36 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 244.4±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000253 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.643
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8676 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.502E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -5.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9307
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7104  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7811  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5216
   Biowin6 (MITI Non-Linear Model):   0.4339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3521
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0337 Pa (0.000253 mm Hg)
  Log Koa (Koawin est  ): 9.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89E-005 
       Octanol/air (Koa) model:  0.000511 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0032 
       Mackay model           :  0.00706 
       Octanol/air (Koa) model:  0.0392 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.4311 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.797 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.653000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.014 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00513 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3090
      Log Koc:  3.490 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.237E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.521  years  
  Kb Half-Life at pH 7:      35.212  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.460 (BCF = 288.7)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6360  hours   (265 days)
    Half-Life from Model Lake : 6.951E+004  hours   (2896 days)

 Removal In Wastewater Treatment:
    Total removal:              34.84  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0524          1.29         1000       
   Water     16.5            900          1000       
   Soil      78.5            1.8e+003     1000       
   Sediment  4.93            8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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