dicyanamide C2HN3 structure

C2HN3 structure
Molecular Formula C2HN3
Average mass 67.049 Da
Density 1.2±0.1 g/cm3
Boiling Point 90.4±23.0 °C at 760 mmHg
Flash Point 8.5±22.6 °C
Molar Refractivity 14.7±0.3 cm3
Polarizability 5.8±0.5 10-24cm3
Surface Tension 56.0±3.0 dyne/cm
Molar Volume 57.1±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 90.4±23.0 °C at 760 mmHg
Vapour Pressure: 56.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.0±3.0 kJ/mol
Flash Point: 8.5±22.6 °C
Index of Refraction: 1.429
Molar Refractivity: 14.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.67
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.27
ACD/LogD (pH 7.4): -0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.27
Polar Surface Area: 60 Å2
Polarizability: 5.8±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 57.1±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) = -0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 203.63 (Adapted Stein & Brown method)
 Melting Pt (deg C): 13.51 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.301 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.795e+005
 log Kow used: -0.52 (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:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.20E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.997E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.52 (KowWin est)
 Log Kaw used: -1.883 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.363
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7156
 Biowin2 (Non-Linear Model) : 0.8866
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0510 (weeks )
 Biowin4 (Primary Survey Model) : 3.7510 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5127
 Biowin6 (MITI Non-Linear Model): 0.6434
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 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): 36.8 Pa (0.276 mm Hg)
 Log Koa (Koawin est ): 1.363
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.15E-008 
 Octanol/air (Koa) model: 5.66E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.94E-006 
 Mackay model : 6.52E-006 
 Octanol/air (Koa) model: 4.53E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
 Half-Life = -------
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.73E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 15.31
 Log Koc: 1.185 

 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: -0.52 (estimated)

 Volatilization from Water:
 Henry LC: 0.00032 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.334 hours
 Half-Life from Model Lake : 94.12 hours (3.922 days)

 Removal In Wastewater Treatment:
 Total removal: 14.51 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 1.56 percent
 Total to Air: 12.86 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 32.1 1e+005 1000 
 Water 42.5 360 1000 
 Soil 25.4 720 1000 
 Sediment 0.0779 3.24e+003 0 
 Persistence Time: 213 hr




 

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