2,5-Dimethylpiperazine C6H14N2 structure

C6H14N2 structure
Molecular Formula C6H14N2
Average mass 114.189 Da
Density 0.8±0.1 g/cm3
Boiling Point 165.9±8.0 °C at 760 mmHg
Flash Point 58.3±0.0 °C
Molar Refractivity 34.6±0.3 cm3
Polarizability 13.7±0.5 10-24cm3
Surface Tension 23.4±3.0 dyne/cm
Molar Volume 138.5±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 165.9±8.0 °C at 760 mmHg
Vapour Pressure: 1.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.2±3.0 kJ/mol
Flash Point: 58.3±0.0 °C
Index of Refraction: 1.413
Molar Refractivity: 34.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.19
ACD/LogD (pH 5.5): -3.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 24 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 23.4±3.0 dyne/cm
Molar Volume: 138.5±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) = 0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 193.37 (Adapted Stein & Brown method)
 Melting Pt (deg C): 23.79 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.276 (Modified Grain method)
 MP (exp database): 114 deg C
 BP (exp database): 162 deg C
 VP (exp database): 2.65E+00 mm Hg at 25 deg C
 Subcooled liquid VP: 20.1 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 9.986e+005
 log Kow used: 0.04 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 3.5e+005 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 350000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.88E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.153E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.04 (KowWin est)
 Log Kaw used: -6.800 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.840
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0008
 Biowin2 (Non-Linear Model) : 0.9736
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9957 (weeks )
 Biowin4 (Primary Survey Model) : 3.7695 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5042
 Biowin6 (MITI Non-Linear Model): 0.2522
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8704
 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): 2.68E+003 Pa (20.1 mm Hg)
 Log Koa (Koawin est ): 6.840
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.12E-009 
 Octanol/air (Koa) model: 1.7E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.04E-008 
 Mackay model : 8.96E-008 
 Octanol/air (Koa) model: 0.000136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 192.0859 E-12 cm3/molecule-sec
 Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.668 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.5E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 138.3
 Log Koc: 2.141 

 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: 0.04 (estimated)

 Volatilization from Water:
 Henry LC: 3.88E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.612E+005 hours (6719 days)
 Half-Life from Model Lake : 1.759E+006 hours (7.33E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 0.0605 1.34 1000 
 Water 41.3 360 1000 
 Soil 58.6 720 1000 
 Sediment 0.0762 3.24e+003 0 
 Persistence Time: 478 hr




 

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