Cyanic iodide CIN structure

CIN structure
Molecular Formula CIN
Average mass 152.922 Da
Density 2.7±0.1 g/cm3
Boiling Point 98.8±23.0 °C at 760 mmHg
Flash Point 13.5±22.6 °C
Molar Refractivity 19.6±0.3 cm3
Polarizability 7.8±0.5 10-24cm3
Surface Tension 52.7±3.0 dyne/cm
Molar Volume 57.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      brown powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but may be light sensitive. Incompatible with strong acids,strong bases, strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, gloves, good ventilation – use a fume cupboardwhere possible. Oxford University Chemical Safety Data (No longer updated) More details

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

Density: 2.7±0.1 g/cm3
Boiling Point: 98.8±23.0 °C at 760 mmHg
Vapour Pressure: 39.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.8±3.0 kJ/mol
Flash Point: 13.5±22.6 °C
Index of Refraction: 1.599
Molar Refractivity: 19.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.76
ACD/KOC (pH 5.5): 150.82
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.76
ACD/KOC (pH 7.4): 150.82
Polar Surface Area: 24 Å2
Polarizability: 7.8±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 57.3±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) = 0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 158.46 (Adapted Stein & Brown method)
 Melting Pt (deg C): -35.11 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.7 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.149e+004
 log Kow used: 0.12 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.4545e+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]: 1.725E-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) : 0.6747
 Biowin2 (Non-Linear Model) : 0.6979
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8612 (weeks )
 Biowin4 (Primary Survey Model) : 3.6271 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2572
 Biowin6 (MITI Non-Linear Model): 0.1314
 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): 328 Pa (2.46 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.15E-009 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.3E-007 
 Mackay model : 7.32E-007 
 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): 5.31E-007 (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: 0.12 (estimated)

 Volatilization from Water:
 Henry LC: 0.0245 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.291 hours
 Half-Life from Model Lake : 117.8 hours (4.907 days)

 Removal In Wastewater Treatment:
 Total removal: 90.51 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.40 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 56.1 1e+005 1000 
 Water 42.6 360 1000 
 Soil 1.17 720 1000 
 Sediment 0.0789 3.24e+003 0 
 Persistence Time: 145 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 158.46 (Adapted Stein & Brown method)
 Melting Pt (deg C): -35.11 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.7 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.149e+004
 log Kow used: 0.12 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.4545e+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]: 1.725E-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) : 0.6747
 Biowin2 (Non-Linear Model) : 0.6979
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8612 (weeks )
 Biowin4 (Primary Survey Model) : 3.6271 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2572
 Biowin6 (MITI Non-Linear Model): 0.1314
 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): 328 Pa (2.46 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.15E-009 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.3E-007 
 Mackay model : 7.32E-007 
 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): 5.31E-007 (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: 0.12 (estimated)

 Volatilization from Water:
 Henry LC: 0.0245 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.291 hours
 Half-Life from Model Lake : 117.8 hours (4.907 days)

 Removal In Wastewater Treatment:
 Total removal: 90.51 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.40 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 56.1 1e+005 1000 
 Water 42.6 360 1000 
 Soil 1.17 720 1000 
 Sediment 0.0789 3.24e+003 0 
 Persistence Time: 145 hr




 

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