Home Page Flashcards 4-methoxybenzylpropionat C11H14O3 structure - Flashcards

4-methoxybenzylpropionat C11H14O3 structure – Flashcards

Flashcard maker : Donna Chou

Contents

Experimental Boiling Point:
Experimental Refraction Index:
Appearance:
Retention Index (Kovats):
Retention Index (Normal Alkane):

Molecular Formula	C₁₁H₁₄O₃
Average mass	194.227 Da
Density	1.1±0.1 g/cm³
Boiling Point	269.1±15.0 °C at 760 mmHg
Flash Point	107.3±15.0 °C
Molar Refractivity	53.5±0.3 cm³
Polarizability	21.2±0.5 10^-24cm³
Surface Tension	35.1±3.0 dyne/cm
Molar Volume	182.7±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Experimental Physico-chemical Properties
- Experimental Boiling Point:
  
  100-103 °C / 0.5 mm Hg (352.2283-357.0752 °C / 760 mmHg)
  Food and Agriculture Organization of the United Nations 4-Methoxybenzyl propanoate
  
  277 °C FooDB FDB013593
- Experimental Refraction Index:
  
  1.505-1.51 Food and Agriculture Organization of the United Nations 4-Methoxybenzyl propanoate
  
  20 FooDB FDB013593
Miscellaneous
- Appearance:
  
  colourless to slightly yellow liquid with a sweet, fruity, floral, vanilla-like odour Food and Agriculture Organization of the United Nations 4-Methoxybenzyl propanoate

Gas Chromatography

Retention Index (Kovats):

1448 (estimated with error: 89) NIST Spectra mainlib_118268, replib_131783

2175 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 200 C; Start time: 10 min; CAS no: 7549339; Active phase: DB-Wax; Carrier gas: N2; Data type: Kovats RI; Authors: Umano, K.; Shoji, A.; Hagi, Y.; Shibamoto, T., Volatile constituents of peel of quince fruit, Cydonia oblonga Miller, J. Agric. Food Chem., 34(4), 1986, 593-596.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1482 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 7549339; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

2205 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 7549339; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

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

Density:	1.1±0.1 g/cm³
Boiling Point:	269.1±15.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization:	50.7±3.0 kJ/mol
Flash Point:	107.3±15.0 °C
Index of Refraction:	1.497
Molar Refractivity:	53.5±0.3 cm³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	2.38
ACD/LogD (pH 5.5):	2.20
ACD/BCF (pH 5.5):	27.88
ACD/KOC (pH 5.5):	376.82
ACD/LogD (pH 7.4):	2.20
ACD/BCF (pH 7.4):	27.88
ACD/KOC (pH 7.4):	376.82
Polar Surface Area:	36 Å²
Polarizability:	21.2±0.5 10^-24cm³
Surface Tension:	35.1±3.0 dyne/cm
Molar Volume:	182.7±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) = 2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 269.71 (Adapted Stein & Brown method)
 Melting Pt (deg C): 43.95 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00645 (Modified Grain method)
 Subcooled liquid VP: 0.0096 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): 253.9
 log Kow used: 2.65 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 148.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.11E-006 atm-m3/mole
 Group Method: 1.73E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.492E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.65 (KowWin est)
 Log Kaw used: -4.343 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.993
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9612
 Biowin2 (Non-Linear Model) : 0.9986
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8520 (weeks )
 Biowin4 (Primary Survey Model) : 3.8736 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7007
 Biowin6 (MITI Non-Linear Model): 0.8193
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6637
 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): 1.28 Pa (0.0096 mm Hg)
 Log Koa (Koawin est ): 6.993
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.34E-006 
 Octanol/air (Koa) model: 2.42E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.46E-005 
 Mackay model : 0.000187 
 Octanol/air (Koa) model: 0.000193 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 28.9795 E-12 cm3/molecule-sec
 Half-Life = 0.369 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.429 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000136 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 183.9
 Log Koc: 2.265 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.416E-001 L/mol-sec
 Kb Half-Life at pH 8: 23.485 days 
 Kb Half-Life at pH 7: 234.845 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.343 (BCF = 22.02)
 log Kow used: 2.65 (estimated)

 Volatilization from Water:
 Henry LC: 1.73E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 473.1 hours (19.71 days)
 Half-Life from Model Lake : 5278 hours (219.9 days)

 Removal In Wastewater Treatment:
 Total removal: 3.70 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.49 percent
 Total to Air: 0.10 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.827 8.86 1000 
 Water 26.4 360 1000 
 Soil 72.5 720 1000 
 Sediment 0.236 3.24e+003 0 
 Persistence Time: 454 hr

Click to predict properties on the Chemicalize site

4-methoxybenzylpropionat C11H14O3 structure – Flashcards

Experimental Boiling Point:

Experimental Refraction Index:

Appearance:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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