Cyanogen chloride CClN structure

CClN structure
Molecular Formula CClN
Average mass 61.470 Da
Density 1.2±0.1 g/cm3
Boiling Point 13.8±9.0 °C at 760 mmHg
Flash Point -37.5±13.0 °C
Molar Refractivity 11.4±0.3 cm3
Polarizability 4.5±0.5 10-24cm3
Surface Tension 32.2±3.0 dyne/cm
Molar Volume 49.8±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 13.8±9.0 °C at 760 mmHg
Vapour Pressure: 1150.3±0.0 mmHg at 25°C
Enthalpy of Vaporization: 26.1±3.0 kJ/mol
Flash Point: -37.5±13.0 °C
Index of Refraction: 1.377
Molar Refractivity: 11.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.45
ACD/KOC (pH 5.5): 66.19
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.45
ACD/KOC (pH 7.4): 66.19
Polar Surface Area: 24 Å2
Polarizability: 4.5±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 49.8±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) = -0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 84.25 (Adapted Stein & Brown method)
 Melting Pt (deg C): -70.84 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 73 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.581e+005
 log Kow used: -0.38 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.6061e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : Incomplete
 Group Method: 2.45E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.735E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7183
 Biowin2 (Non-Linear Model) : 0.8943
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0633 (weeks )
 Biowin4 (Primary Survey Model) : 3.7590 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5293
 Biowin6 (MITI Non-Linear Model): 0.6794
 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): 9.39E+003 Pa (70.4 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.2E-010 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.15E-008 
 Mackay model : 2.56E-008 
 Octanol/air (Koa) model: not available

 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): 1.86E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.5
 Log Koc: 0.653 

 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: -0.38 (estimated)

 Volatilization from Water:
 Henry LC: 0.0245 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 0.8188 hours (49.13 min)
 Half-Life from Model Lake : 74.67 hours (3.111 days)

 Removal In Wastewater Treatment:
 Total removal: 90.51 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.39 percent
 Total to Air: 90.09 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 56.2 1e+005 1000 
 Water 42.6 360 1000 
 Soil 1.15 720 1000 
 Sediment 0.0782 3.24e+003 0 
 Persistence Time: 145 hr




 

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