diaminomethane CH6N2 structure

CH6N2 structure
Molecular Formula CH6N2
Average mass 46.072 Da
Density 0.9±0.1 g/cm3
Boiling Point 82.6±8.0 °C at 760 mmHg
Flash Point -3.4±24.8 °C
Molar Refractivity 13.8±0.3 cm3
Polarizability 5.5±0.5 10-24cm3
Surface Tension 37.9±3.0 dyne/cm
Molar Volume 52.4±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 82.6±8.0 °C at 760 mmHg
Vapour Pressure: 78.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.3±3.0 kJ/mol
Flash Point: -3.4±24.8 °C
Index of Refraction: 1.438
Molar Refractivity: 13.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.41
ACD/LogD (pH 5.5): -4.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 52 Å2
Polarizability: 5.5±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 52.4±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) = -2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 79.09 (Adapted Stein & Brown method)
 Melting Pt (deg C): -36.55 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 90.5 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -2.11 (estimated)
 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 : 2.46E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.486E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -2.11 (KowWin est)
 Log Kaw used: -4.998 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.888
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0333
 Biowin2 (Non-Linear Model) : 0.9898
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1462 (weeks )
 Biowin4 (Primary Survey Model) : 3.8678 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6911
 Biowin6 (MITI Non-Linear Model): 0.7419
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.2167
 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): 1.17E+004 Pa (87.7 mm Hg)
 Log Koa (Koawin est ): 2.888
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.57E-010 
 Octanol/air (Koa) model: 1.9E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.27E-009 
 Mackay model : 2.05E-008 
 Octanol/air (Koa) model: 1.52E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 122.7817 E-12 cm3/molecule-sec
 Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.045 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.49E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 13.4
 Log Koc: 1.127 

 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: -2.11 (estimated)

 Volatilization from Water:
 Henry LC: 2.46E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1616 hours (67.34 days)
 Half-Life from Model Lake : 1.769E+004 hours (737 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.296 2.09 1000 
 Water 48 360 1000 
 Soil 51.6 720 1000 
 Sediment 0.0878 3.24e+003 0 
 Persistence Time: 343 hr




 

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