(3E)-6-Methoxy-6-oxo-3-hexenoic acid C7H10O4 structure

C7H10O4 structure
Molecular Formula C7H10O4
Average mass 158.152 Da
Density 1.2±0.1 g/cm3
Boiling Point 293.7±20.0 °C at 760 mmHg
Flash Point 120.7±15.3 °C
Molar Refractivity 37.9±0.3 cm3
Polarizability 15.0±0.5 10-24cm3
Surface Tension 41.4±3.0 dyne/cm
Molar Volume 135.8±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 293.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 58.7±6.0 kJ/mol
Flash Point: 120.7±15.3 °C
Index of Refraction: 1.470
Molar Refractivity: 37.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.53
ACD/LogD (pH 5.5): -0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.90
ACD/LogD (pH 7.4): -2.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 135.8±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) = 0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 271.71 (Adapted Stein & Brown method)
 Melting Pt (deg C): 61.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00399 (Modified Grain method)
 Subcooled liquid VP: 0.00865 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): 3.036e+004
 log Kow used: 0.89 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.2031e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.68E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.735E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.89 (KowWin est)
 Log Kaw used: -6.960 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.850
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9191
 Biowin2 (Non-Linear Model) : 0.9959
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3545 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.2341 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8781
 Biowin6 (MITI Non-Linear Model): 0.9225
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0201
 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): 1.15 Pa (0.00865 mm Hg)
 Log Koa (Koawin est ): 7.850
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.6E-006 
 Octanol/air (Koa) model: 1.74E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.39E-005 
 Mackay model : 0.000208 
 Octanol/air (Koa) model: 0.00139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 58.1276 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 65.7276 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 2.208 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 1.953 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000151 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.083E-001 L/mol-sec
 Kb Half-Life at pH 8: 38.520 days 
 Kb Half-Life at pH 7: 1.055 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.89 (estimated)

 Volatilization from Water:
 Henry LC: 2.68E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.747E+005 hours (1.145E+004 days)
 Half-Life from Model Lake : 2.997E+006 hours (1.249E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.88 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.79 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 0.0691 1.43 1000 
 Water 34 208 1000 
 Soil 65.9 416 1000 
 Sediment 0.0629 1.87e+003 0 
 Persistence Time: 344 hr




 

Click to predict properties on the Chemicalize site

Tagged In :

Get help with your homework


image
Haven't found the Essay You Want? Get your custom essay sample For Only $13.90/page

Sarah from studyhippoHi there, would you like to get such a paper? How about receiving a customized one?

Check it out