3,3-Dimethoxypentane C7H16O2 structure

C7H16O2 structure
Molecular Formula C7H16O2
Average mass 132.201 Da
Density 0.8±0.1 g/cm3
Boiling Point 121.9±8.0 °C at 760 mmHg
Flash Point 12.0±18.0 °C
Molar Refractivity 37.9±0.3 cm3
Polarizability 15.0±0.5 10-24cm3
Surface Tension 23.4±3.0 dyne/cm
Molar Volume 156.9±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 121.9±8.0 °C at 760 mmHg
Vapour Pressure: 17.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.5±3.0 kJ/mol
Flash Point: 12.0±18.0 °C
Index of Refraction: 1.399
Molar Refractivity: 37.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.31
ACD/KOC (pH 5.5): 184.91
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.31
ACD/KOC (pH 7.4): 184.91
Polar Surface Area: 18 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 23.4±3.0 dyne/cm
Molar Volume: 156.9±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) = 2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 121.70 (Adapted Stein & Brown method)
 Melting Pt (deg C): -50.12 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 17.5 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 864.4
 log Kow used: 2.36 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5798.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.57E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.522E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.36 (KowWin est)
 Log Kaw used: -2.193 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.553
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.1940
 Biowin2 (Non-Linear Model) : 0.0006
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6776 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4841 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4899
 Biowin6 (MITI Non-Linear Model): 0.4577
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2790
 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): 2.19E+003 Pa (16.4 mm Hg)
 Log Koa (Koawin est ): 4.553
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.37E-009 
 Octanol/air (Koa) model: 8.77E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.96E-008 
 Mackay model : 1.1E-007 
 Octanol/air (Koa) model: 7.02E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.5318 E-12 cm3/molecule-sec
 Half-Life = 1.254 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 15.044 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.97E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.243
 Log Koc: 0.351 

 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 = 1.120 (BCF = 13.17)
 log Kow used: 2.36 (estimated)

 Volatilization from Water:
 Henry LC: 0.000157 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.461 hours
 Half-Life from Model Lake : 156 hours (6.499 days)

 Removal In Wastewater Treatment:
 Total removal: 9.75 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.52 percent
 Total to Air: 7.14 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.94 30.1 1000 
 Water 23.1 900 1000 
 Soil 73.8 1.8e+003 1000 
 Sediment 0.149 8.1e+003 0 
 Persistence Time: 601 hr




 

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