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

Click to predict properties on the Chemicalize site

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