n-Butyl lactate C7H14O3 structure

C7H14O3 structure
Molecular Formula C7H14O3
Average mass 146.184 Da
Density 1.0±0.1 g/cm3
Boiling Point 189.4±8.0 °C at 760 mmHg
Flash Point 69.4±0.0 °C
Molar Refractivity 37.7±0.3 cm3
Polarizability 15.0±0.5 10-24cm3
Surface Tension 33.3±3.0 dyne/cm
Molar Volume 145.4±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 189.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.8 mmHg at 25°C
Enthalpy of Vaporization: 49.5±6.0 kJ/mol
Flash Point: 69.4±0.0 °C
Index of Refraction: 1.432
Molar Refractivity: 37.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.40
ACD/KOC (pH 5.5): 100.56
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.40
ACD/KOC (pH 7.4): 100.56
Polar Surface Area: 47 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 145.4±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) = 0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 207.17 (Adapted Stein & Brown method)
 Melting Pt (deg C): -4.53 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.17 (Mean VP of Antoine & Grain methods)
 MP (exp database): -28 deg C
 BP (exp database): 186 deg C
 VP (exp database): 4.00E-01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5.298e+004
 log Kow used: 0.80 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 4e+004 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 64416 mg/L
 Wat Sol (Exper. database match) = 40000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.49E-005 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 1.92E-06 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.172E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.80 (KowWin est)
 Log Kaw used: -4.105 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 4.905
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1193
 Biowin2 (Non-Linear Model) : 0.9997
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.4746 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.2643 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8805
 Biowin6 (MITI Non-Linear Model): 0.9518
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5759
 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): 53.3 Pa (0.4 mm Hg)
 Log Koa (Koawin est ): 4.905
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.62E-008 
 Octanol/air (Koa) model: 1.97E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.03E-006 
 Mackay model : 4.5E-006 
 Octanol/air (Koa) model: 1.58E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.9794 E-12 cm3/molecule-sec
 Half-Life = 1.532 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 18.390 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.27E-006 (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 : 9.482E-001 L/mol-sec
 Kb Half-Life at pH 8: 8.460 days 
 Kb Half-Life at pH 7: 84.602 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.80 (estimated)

 Volatilization from Water:
 Henry LC: 1.92E-006 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 369.9 hours (15.41 days)
 Half-Life from Model Lake : 4137 hours (172.4 days)

 Removal In Wastewater Treatment:
 Total removal: 1.98 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.78 percent
 Total to Air: 0.11 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.63 36.8 1000 
 Water 40 208 1000 
 Soil 55.3 416 1000 
 Sediment 0.0731 1.87e+003 0 
 Persistence Time: 251 hr




 

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