Paramethadione C7H11NO3 structure

C7H11NO3 structure
Molecular Formula C7H11NO3
Average mass 157.167 Da
Density 1.1±0.1 g/cm3
Boiling Point 178.7±23.0 °C at 760 mmHg
Flash Point 61.9±22.6 °C
Molar Refractivity 37.9±0.3 cm3
Polarizability 15.0±0.5 10-24cm3
Surface Tension 32.6±3.0 dyne/cm
Molar Volume 139.8±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 178.7±23.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.5±3.0 kJ/mol
Flash Point: 61.9±22.6 °C
Index of Refraction: 1.455
Molar Refractivity: 37.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 2.15
ACD/KOC (pH 5.5): 60.21
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 2.15
ACD/KOC (pH 7.4): 60.21
Polar Surface Area: 47 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 139.8±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) = 1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 337.46 (Adapted Stein & Brown method)
 Melting Pt (deg C): 118.55 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.09E-005 (Modified Grain method)
 BP (exp database): 101.5 @ 11.3 mm Hg deg C
 Subcooled liquid VP: 0.000261 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): 8404
 log Kow used: 1.08 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 10191 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.46E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.604E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.08 (KowWin est)
 Log Kaw used: -3.998 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.078
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4888
 Biowin2 (Non-Linear Model) : 0.2796
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6397 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4675 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3628
 Biowin6 (MITI Non-Linear Model): 0.2451
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2891
 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): 0.0348 Pa (0.000261 mm Hg)
 Log Koa (Koawin est ): 5.078
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.62E-005 
 Octanol/air (Koa) model: 2.94E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0031 
 Mackay model : 0.00685 
 Octanol/air (Koa) model: 2.35E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.5979 E-12 cm3/molecule-sec
 Half-Life = 1.408 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 16.893 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00498 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 21.23
 Log Koc: 1.327 

 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 = 0.133 (BCF = 1.358)
 log Kow used: 1.08 (estimated)

 Volatilization from Water:
 Henry LC: 2.46E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 299.7 hours (12.49 days)
 Half-Life from Model Lake : 3374 hours (140.6 days)

 Removal In Wastewater Treatment:
 Total removal: 2.03 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 percent
 Total to Air: 0.14 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.94 33.8 1000 
 Water 47.7 900 1000 
 Soil 50.3 1.8e+003 1000 
 Sediment 0.102 8.1e+003 0 
 Persistence Time: 613 hr




 

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