hydroxycinnamate C9H7O3 structure

Flashcard maker : Henry Smith

Molecular Formula C9H7O3
Average mass 163.151 Da
Density
Boiling Point 348.0±17.0 °C at 760 mmHg
Flash Point 178.5±17.4 °C
Molar Refractivity
Polarizability
Surface Tension
Molar Volume
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density:
Boiling Point: 348.0±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 178.5±17.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.16
ACD/LogD (pH 7.4): -1.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 60 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 329.80 (Adapted Stein & Brown method)
 Melting Pt (deg C): 112.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.04E-006 (Modified Grain method)
 MP (exp database): 217 dec deg C
 Subcooled liquid VP: 0.000116 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): 2.709e+004
 log Kow used: 1.59 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 27187 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.35E-012 atm-m3/mole
 Group Method: 2.50E-013 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.292E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.59 (KowWin est)
 Log Kaw used: -10.258 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.848
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8579
 Biowin2 (Non-Linear Model) : 0.9028
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2574 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.0362 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5144
 Biowin6 (MITI Non-Linear Model): 0.4868
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5748
 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): 0.0155 Pa (0.000116 mm Hg)
 Log Koa (Koawin est ): 11.848
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000194 
 Octanol/air (Koa) model: 0.173 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00696 
 Mackay model : 0.0153 
 Octanol/air (Koa) model: 0.933 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 51.7329 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 54.3929 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 2.481 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 2.360 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.0111 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 79.84
 Log Koc: 1.902 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 1.59 (estimated)

 Volatilization from Water:
 Henry LC: 2.5E-013 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.001E+009 hours (1.25E+008 days)
 Half-Life from Model Lake : 3.273E+010 hours (1.364E+009 days)

 Removal In Wastewater Treatment:
 Total removal: 2.00 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.91 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 9.02e-006 4.17 1000 
 Water 26.2 208 1000 
 Soil 73.7 416 1000 
 Sediment 0.061 1.87e+003 0 
 Persistence Time: 423 hr




 

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