Dicyandiamide C2H4N4 structure

C2H4N4 structure
Molecular Formula C2H4N4
Average mass 84.080 Da
Density 1.4±0.1 g/cm3
Boiling Point 229.8±23.0 °C at 760 mmHg
Flash Point 92.8±22.6 °C
Molar Refractivity 20.6±0.5 cm3
Polarizability 8.1±0.5 10-24cm3
Surface Tension 72.8±7.0 dyne/cm
Molar Volume 59.2±7.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 229.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 92.8±22.6 °C
Index of Refraction: 1.612
Molar Refractivity: 20.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.15
ACD/LogD (pH 5.5): -1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.53
ACD/LogD (pH 7.4): -1.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.53
Polar Surface Area: 88 Å2
Polarizability: 8.1±0.5 10-24cm3
Surface Tension: 72.8±7.0 dyne/cm
Molar Volume: 59.2±7.0 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) = -1.26
Log Kow (Exper. database match) = -1.15
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 215.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 26.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00164 (Modified Grain method)
MP (exp database): 211 deg C
Subcooled liquid VP: 0.155 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: -1.15 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4.13e+004 mg/L (25 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) = 41300.00
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 : 2.25E-010 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.814E-010 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.15 (exp database)
Log Kaw used: -8.036 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.886
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7075
Biowin2 (Non-Linear Model) : 0.8599
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0134 (weeks )
Biowin4 (Primary Survey Model) : 3.7264 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4620
Biowin6 (MITI Non-Linear Model): 0.5246
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8361
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 20.7 Pa (0.155 mm Hg)
Log Koa (Koawin est ): 6.886
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.45E-007 
Octanol/air (Koa) model: 1.89E-006 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.24E-006 
Mackay model : 1.16E-005 
Octanol/air (Koa) model: 0.000151 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.0000 E-12 cm3/molecule-sec
Half-Life = 0.255 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.056 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 8.43E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 13.36
Log Koc: 1.126 
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: -1.15 (expkow database)
Volatilization from Water:
Henry LC: 2.25E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.386E+006 hours (9.942E+004 days)
Half-Life from Model Lake : 2.603E+007 hours (1.085E+006 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 0.00527 6.11 1000 
Water 39 360 1000 
Soil 60.9 720 1000 
Sediment 0.0714 3.24e+003 0 
Persistence Time: 577 hr

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