1,2-Dimethylethylenediamine C4H12N2 structure

C4H12N2 structure
Molecular Formula C4H12N2
Average mass 88.151 Da
Density 0.8±0.1 g/cm3
Boiling Point 120.0±0.0 °C at 760 mmHg
Flash Point -11.4±12.0 °C
Molar Refractivity 27.8±0.3 cm3
Polarizability 11.0±0.5 10-24cm3
Surface Tension 23.6±3.0 dyne/cm
Molar Volume 112.2±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 120.0±0.0 °C at 760 mmHg
Vapour Pressure: 15.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.8±3.0 kJ/mol
Flash Point: -11.4±12.0 °C
Index of Refraction: 1.410
Molar Refractivity: 27.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.74
ACD/LogD (pH 5.5): -4.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 24 Å2
Polarizability: 11.0±0.5 10-24cm3
Surface Tension: 23.6±3.0 dyne/cm
Molar Volume: 112.2±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) = -0.69
 Log Kow (Exper. database match) = -0.62
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 113.77 (Adapted Stein & Brown method)
 Melting Pt (deg C): -40.11 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 15.6 (Mean VP of Antoine & Grain methods)
 BP (exp database): 120 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -0.62 (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 : 4.99E-009 atm-m3/mole
 Group Method: 1.12E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.809E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.62 (exp database)
 Log Kaw used: -6.690 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.070
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0132
 Biowin2 (Non-Linear Model) : 0.9816
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0532 (weeks )
 Biowin4 (Primary Survey Model) : 3.8071 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6161
 Biowin6 (MITI Non-Linear Model): 0.5768
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0835
 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): 1.95E+003 Pa (14.6 mm Hg)
 Log Koa (Koawin est ): 6.070
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.54E-009 
 Octanol/air (Koa) model: 2.88E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.57E-008 
 Mackay model : 1.23E-007 
 Octanol/air (Koa) model: 2.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 149.8977 E-12 cm3/molecule-sec
 Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.856 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.95E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 47.46
 Log Koc: 1.676 

 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: -0.62 (expkow database)

 Volatilization from Water:
 Henry LC: 1.12E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 4.908E+005 hours (2.045E+004 days)
 Half-Life from Model Lake : 5.354E+006 hours (2.231E+005 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 0.0237 1.71 1000 
 Water 39.7 360 1000 
 Soil 60.2 720 1000 
 Sediment 0.0728 3.24e+003 0 
 Persistence Time: 544 hr




 

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