3,4-Heptanedione C7H12O2 structure

C7H12O2 structure
Molecular Formula C7H12O2
Average mass 128.169 Da
Density 0.9±0.1 g/cm3
Boiling Point 149.7±9.0 °C at 760 mmHg
Flash Point 45.0±4.4 °C
Molar Refractivity 34.5±0.3 cm3
Polarizability 13.7±0.5 10-24cm3
Surface Tension 28.9±3.0 dyne/cm
Molar Volume 138.3±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 149.7±9.0 °C at 760 mmHg
Vapour Pressure: 4.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.7±3.0 kJ/mol
Flash Point: 45.0±4.4 °C
Index of Refraction: 1.414
Molar Refractivity: 34.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.26
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.26
ACD/KOC (pH 5.5): 41.00
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.26
ACD/KOC (pH 7.4): 41.00
Polar Surface Area: 34 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 138.3±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) = 0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 183.68 (Adapted Stein & Brown method)
 Melting Pt (deg C): -5.53 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.11 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 7.141e+004
 log Kow used: 0.14 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3487.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.62E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.621E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.14 (KowWin est)
 Log Kaw used: -4.724 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.864
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6865
 Biowin2 (Non-Linear Model) : 0.7665
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9159 (weeks )
 Biowin4 (Primary Survey Model) : 3.6628 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4799
 Biowin6 (MITI Non-Linear Model): 0.5381
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7549
 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): 136 Pa (1.02 mm Hg)
 Log Koa (Koawin est ): 4.864
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.21E-008 
 Octanol/air (Koa) model: 1.79E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.97E-007 
 Mackay model : 1.76E-006 
 Octanol/air (Koa) model: 1.44E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.9024 E-12 cm3/molecule-sec
 Half-Life = 1.812 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 21.746 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.28E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.929
 Log Koc: 0.467 

 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: 0.14 (estimated)

 Volatilization from Water:
 Henry LC: 4.62E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1436 hours (59.83 days)
 Half-Life from Model Lake : 1.576E+004 hours (656.6 days)

 Removal In Wastewater Treatment:
 Total removal: 1.88 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.03 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.9 43.5 1000 
 Water 44.4 360 1000 
 Soil 52.6 720 1000 
 Sediment 0.0823 3.24e+003 0 
 Persistence Time: 391 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Anna

Would you like to get such a paper? How about receiving a customized one?

Check it out