2-Butyl-1,3-diazaspiro[4.4]non-1-en-4-one C11H18N2O structure

C11H18N2O structure
Molecular Formula C11H18N2O
Average mass 194.273 Da
Density 1.2±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 55.4±0.5 cm3
Polarizability 22.0±0.5 10-24cm3
Surface Tension 44.0±7.0 dyne/cm
Molar Volume 163.8±7.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.592
Molar Refractivity: 55.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 4.04
ACD/KOC (pH 5.5): 94.26
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 4.07
ACD/KOC (pH 7.4): 95.07
Polar Surface Area: 41 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 44.0±7.0 dyne/cm
Molar Volume: 163.8±7.0 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) = 3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 426.15 (Adapted Stein & Brown method)
 Melting Pt (deg C): 171.06 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.9E-008 (Modified Grain method)
 Subcooled liquid VP: 1.91E-006 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): 54.73
 log Kow used: 3.43 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 351.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.56E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.756E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.43 (KowWin est)
 Log Kaw used: -5.729 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.159
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7897
 Biowin2 (Non-Linear Model) : 0.9553
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8018 (weeks )
 Biowin4 (Primary Survey Model) : 3.8885 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5560
 Biowin6 (MITI Non-Linear Model): 0.6120
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.8654
 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): 0.000255 Pa (1.91E-006 mm Hg)
 Log Koa (Koawin est ): 9.159
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0118 
 Octanol/air (Koa) model: 0.000354 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.298 
 Mackay model : 0.485 
 Octanol/air (Koa) model: 0.0275 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 17.1858 E-12 cm3/molecule-sec
 Half-Life = 0.622 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.468 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.392 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1932
 Log Koc: 3.286 

 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 = 1.943 (BCF = 87.8)
 log Kow used: 3.43 (estimated)

 Volatilization from Water:
 Henry LC: 4.56E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.79E+004 hours (745.7 days)
 Half-Life from Model Lake : 1.954E+005 hours (8140 days)

 Removal In Wastewater Treatment:
 Total removal: 11.54 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 11.36 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 0.528 14.9 1000 
 Water 19.7 360 1000 
 Soil 79 720 1000 
 Sediment 0.759 3.24e+003 0 
 Persistence Time: 611 hr




 

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