Diethyl Iminodiacetate C8H15NO4 structure

C8H15NO4 structure
Molecular Formula C8H15NO4
Average mass 189.209 Da
Density 1.1±0.1 g/cm3
Boiling Point 248.5±25.0 °C at 760 mmHg
Flash Point 104.1±23.2 °C
Molar Refractivity 46.3±0.3 cm3
Polarizability 18.3±0.5 10-24cm3
Surface Tension 34.6±3.0 dyne/cm
Molar Volume 176.4±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 248.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 104.1±23.2 °C
Index of Refraction: 1.438
Molar Refractivity: 46.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.07
ACD/KOC (pH 5.5): 34.26
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.35
ACD/KOC (pH 7.4): 43.09
Polar Surface Area: 65 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 176.4±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) = -0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 223.70 (Adapted Stein & Brown method)
 Melting Pt (deg C): -34.48 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.108 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6.262e+005
 log Kow used: -0.11 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.62E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.294E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.11 (KowWin est)
 Log Kaw used: -5.568 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.458
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1597
 Biowin2 (Non-Linear Model) : 0.9999
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0859 (weeks )
 Biowin4 (Primary Survey Model) : 4.0759 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.0685
 Biowin6 (MITI Non-Linear Model): 0.9686
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.3019
 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): 13.5 Pa (0.101 mm Hg)
 Log Koa (Koawin est ): 5.458
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.23E-007 
 Octanol/air (Koa) model: 7.05E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.05E-006 
 Mackay model : 1.78E-005 
 Octanol/air (Koa) model: 5.64E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 71.7088 E-12 cm3/molecule-sec
 Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.790 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.29E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 11.35
 Log Koc: 1.055 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.096E+000 L/mol-sec
 Kb Half-Life at pH 8: 2.591 days 
 Kb Half-Life at pH 7: 25.909 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: -0.11 (estimated)

 Volatilization from Water:
 Henry LC: 6.62E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.217E+004 hours (507 days)
 Half-Life from Model Lake : 1.328E+005 hours (5535 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 0.382 3.58 1000 
 Water 45.5 360 1000 
 Soil 54 720 1000 
 Sediment 0.0838 3.24e+003 0 
 Persistence Time: 381 hr




 

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