Cinnamic aldehyde, dimethyl acetal C11H14O2 structure – Flashcards

Flashcard maker : Elizabeth Bates

Molecular Formula C11H14O2
Average mass 178.228 Da
Density 1.0±0.1 g/cm3
Boiling Point 263.2±40.0 °C at 760 mmHg
Flash Point 99.4±26.9 °C
Molar Refractivity 54.9±0.3 cm3
Polarizability 21.7±0.5 10-24cm3
Surface Tension 34.1±3.0 dyne/cm
Molar Volume 176.5±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.0±0.1 g/cm3
Boiling Point: 263.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 99.4±26.9 °C
Index of Refraction: 1.534
Molar Refractivity: 54.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.19
ACD/KOC (pH 5.5): 565.79
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.19
ACD/KOC (pH 7.4): 565.79
Polar Surface Area: 18 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 176.5±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) = 2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 243.83 (Adapted Stein & Brown method)
 Melting Pt (deg C): 10.04 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0378 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 732.9
 log Kow used: 2.21 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1528.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.97E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.210E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.21 (KowWin est)
 Log Kaw used: -3.916 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.126
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0961
 Biowin2 (Non-Linear Model) : 0.0101
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8100 (weeks )
 Biowin4 (Primary Survey Model) : 3.5760 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1885
 Biowin6 (MITI Non-Linear Model): 0.0965
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4094
 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): 4.87 Pa (0.0365 mm Hg)
 Log Koa (Koawin est ): 6.126
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.16E-007 
 Octanol/air (Koa) model: 3.28E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.23E-005 
 Mackay model : 4.93E-005 
 Octanol/air (Koa) model: 2.62E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 66.9928 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 74.5928 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 1.916 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 1.721 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 3.58E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 30.1
 Log Koc: 1.479 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.999 (BCF = 9.979)
 log Kow used: 2.21 (estimated)

 Volatilization from Water:
 Henry LC: 2.97E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 264.5 hours (11.02 days)
 Half-Life from Model Lake : 2998 hours (124.9 days)

 Removal In Wastewater Treatment:
 Total removal: 2.66 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.39 percent
 Total to Air: 0.17 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.224 1.96 1000 
 Water 29.7 360 1000 
 Soil 69.9 720 1000 
 Sediment 0.135 3.24e+003 0 
 Persistence Time: 424 hr




 

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