1,11-Diazabicyclo[9.6.6]tricosa-14,20-diyne C21H34N2 structure

C21H34N2 structure
Molecular Formula C21H34N2
Average mass 314.508 Da
Density 1.0±0.1 g/cm3
Boiling Point 446.1±45.0 °C at 760 mmHg
Flash Point 199.1±16.5 °C
Molar Refractivity 99.0±0.4 cm3
Polarizability 39.2±0.5 10-24cm3
Surface Tension 45.5±5.0 dyne/cm
Molar Volume 315.6±5.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 446.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 199.1±16.5 °C
Index of Refraction: 1.540
Molar Refractivity: 99.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.45
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 248.58
ACD/KOC (pH 7.4): 869.51
Polar Surface Area: 6 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 315.6±5.0 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) = 5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 414.46 (Adapted Stein & Brown method)
 Melting Pt (deg C): 172.64 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.09E-007 (Modified Grain method)
 Subcooled liquid VP: 3.69E-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): 2.293
 log Kow used: 5.45 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 830.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.28E-009 atm-m3/mole
 Group Method: 9.09E-012 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.967E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.45 (KowWin est)
 Log Kaw used: -7.281 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.731
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1873
 Biowin2 (Non-Linear Model) : 0.0027
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9945 (months )
 Biowin4 (Primary Survey Model) : 2.8180 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0579
 Biowin6 (MITI Non-Linear Model): 0.0146
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -3.3539
 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): 0.000492 Pa (3.69E-006 mm Hg)
 Log Koa (Koawin est ): 12.731
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0061 
 Octanol/air (Koa) model: 1.32 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.18 
 Mackay model : 0.328 
 Octanol/air (Koa) model: 0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 264.5908 E-12 cm3/molecule-sec
 Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 29.106 Min
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.006000 E-17 cm3/molecule-sec
 Half-Life = 191.000 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 0.254 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 9.249E+005
 Log Koc: 5.966 

 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 = 3.494 (BCF = 3119)
 log Kow used: 5.45 (estimated)

 Volatilization from Water:
 Henry LC: 9.09E-012 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.142E+008 hours (4.76E+006 days)
 Half-Life from Model Lake : 1.246E+009 hours (5.192E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 87.62 percent
 Total biodegradation: 0.74 percent
 Total sludge adsorption: 86.88 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 3.79e-005 0.97 1000 
 Water 4.26 1.44e+003 1000 
 Soil 62.6 2.88e+003 1000 
 Sediment 33.2 1.3e+004 0 
 Persistence Time: 4.2e+003 hr




 

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