Di(2-cyanoethyl)amine C6H9N3 structure

C6H9N3 structure
Molecular Formula C6H9N3
Average mass 123.156 Da
Density 1.0±0.1 g/cm3
Boiling Point 328.4±0.0 °C at 760 mmHg
Flash Point 149.2±23.7 °C
Molar Refractivity 33.3±0.3 cm3
Polarizability 13.2±0.5 10-24cm3
Surface Tension 43.0±3.0 dyne/cm
Molar Volume 123.2±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 328.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 149.2±23.7 °C
Index of Refraction: 1.453
Molar Refractivity: 33.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -1.14
ACD/LogD (pH 5.5): -1.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.19
ACD/LogD (pH 7.4): -1.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.97
Polar Surface Area: 60 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 123.2±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) = -1.15
 Log Kow (Exper. database match) = -1.34
 Exper. Ref: Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 275.38 (Adapted Stein & Brown method)
 Melting Pt (deg C): 57.00 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00361 (Modified Grain method)
 BP (exp database): 205 @ 25 mm Hg deg C
 Subcooled liquid VP: 0.00714 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): 1e+006
 log Kow used: -1.34 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.05E-012 atm-m3/mole
 Group Method: 2.08E-013 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.850E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.34 (exp database)
 Log Kaw used: -9.685 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.345
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.4567
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7867 (weeks )
 Biowin4 (Primary Survey Model) : 3.5829 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7200
 Biowin6 (MITI Non-Linear Model): 0.7051
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.1173
 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): 0.952 Pa (0.00714 mm Hg)
 Log Koa (Koawin est ): 8.345
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.15E-006 
 Octanol/air (Koa) model: 5.43E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000114 
 Mackay model : 0.000252 
 Octanol/air (Koa) model: 0.00433 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.5212 E-12 cm3/molecule-sec
 Half-Life = 4.242 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 50.908 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000183 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 99.99
 Log Koc: 2.000 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -1.34 (expkow database)

 Volatilization from Water:
 Henry LC: 2.08E-013 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.124E+009 hours (1.302E+008 days)
 Half-Life from Model Lake : 3.408E+010 hours (1.42E+009 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 4.9e-006 102 1000 
 Water 39 360 1000 
 Soil 60.9 720 1000 
 Sediment 0.0713 3.24e+003 0 
 Persistence Time: 579 hr




 

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