2,4-Di(1-pyrrolidinyl)-5H-1,3-diazepine C13H20N4 structure

C13H20N4 structure
Molecular Formula C13H20N4
Average mass 232.325 Da
Density 1.2±0.1 g/cm3
Boiling Point 359.0±35.0 °C at 760 mmHg
Flash Point 170.9±25.9 °C
Molar Refractivity 68.8±0.5 cm3
Polarizability 27.3±0.5 10-24cm3
Surface Tension 50.6±7.0 dyne/cm
Molar Volume 187.4±7.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 359.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 170.9±25.9 °C
Index of Refraction: 1.656
Molar Refractivity: 68.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.97
ACD/LogD (pH 5.5): -1.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 31 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 187.4±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) = 2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 345.48 (Adapted Stein & Brown method)
 Melting Pt (deg C): 133.69 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.37E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000169 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): 453.5
 log Kow used: 2.12 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5419.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.74E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.235E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.12 (KowWin est)
 Log Kaw used: -8.630 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.750
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6369
 Biowin2 (Non-Linear Model) : 0.4279
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6857 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5125 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2109
 Biowin6 (MITI Non-Linear Model): 0.1197
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3911
 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): 0.0225 Pa (0.000169 mm Hg)
 Log Koa (Koawin est ): 10.750
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000133 
 Octanol/air (Koa) model: 0.0138 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00479 
 Mackay model : 0.0105 
 Octanol/air (Koa) model: 0.525 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 197.9573 E-12 cm3/molecule-sec
 Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.648 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
 Half-Life = 1.007 Days (at 7E11 mol/cm3)
 Half-Life = 24.179 Hrs
 Fraction sorbed to airborne particulates (phi): 0.00766 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.302E+004
 Log Koc: 4.362 

 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 = 0.936 (BCF = 8.624)
 log Kow used: 2.12 (estimated)

 Volatilization from Water:
 Henry LC: 5.74E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.555E+007 hours (6.478E+005 days)
 Half-Life from Model Lake : 1.696E+008 hours (7.067E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 2.37 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.27 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 0.000527 1.23 1000 
 Water 21 900 1000 
 Soil 78.9 1.8e+003 1000 
 Sediment 0.0943 8.1e+003 0 
 Persistence Time: 1.47e+003 hr




 

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