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Home Page Flashcards (Chlorooxy)(oxo)azane oxide ClNO3 structure - Flashcards

(Chlorooxy)(oxo)azane oxide ClNO3 structure – Flashcards

Flashcard maker : Jamie Hutchinson

ClNO3 structure
Molecular Formula ClNO3
Average mass 97.458 Da
Density 1.6±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 14.7±0.3 cm3
Polarizability 5.8±0.5 10-24cm3
Surface Tension 40.3±3.0 dyne/cm
Molar Volume 59.1±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.411
Molar Refractivity: 14.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 55 Å2
Polarizability: 5.8±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 59.1±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): 508.89 (Adapted Stein & Brown method)
 Melting Pt (deg C): 200.68 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.29E-010 (Modified Grain method)
 Subcooled liquid VP: 1.63E-008 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): 4.285e+004
 log Kow used: 0.52 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 46366 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]: 6.853E-016 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) : 0.7011
 Biowin2 (Non-Linear Model) : 0.8355
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9838 (weeks )
 Biowin4 (Primary Survey Model) : 3.7071 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4222
 Biowin6 (MITI Non-Linear Model): 0.4285
 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): 2.17E-006 Pa (1.63E-008 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.38 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.98 
 Mackay model : 0.991 
 Octanol/air (Koa) model: not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.3600 E-12 cm3/molecule-sec
 Half-Life = 29.711 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 14.3
 Log Koc: 1.155 

 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: 0.0245 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.031 hours
 Half-Life from Model Lake : 94.03 hours (3.918 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 37.1 713 1000 
 Water 56.6 360 1000 
 Soil 6.25 720 1000 
 Sediment 0.107 3.24e+003 0 
 Persistence Time: 173 hr


 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): 508.89 (Adapted Stein & Brown method)
 Melting Pt (deg C): 200.68 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.29E-010 (Modified Grain method)
 Subcooled liquid VP: 1.63E-008 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): 4.285e+004
 log Kow used: 0.52 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 46366 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]: 6.853E-016 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) : 0.7011
 Biowin2 (Non-Linear Model) : 0.8355
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9838 (weeks )
 Biowin4 (Primary Survey Model) : 3.7071 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4222
 Biowin6 (MITI Non-Linear Model): 0.4285
 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): 2.17E-006 Pa (1.63E-008 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.38 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.98 
 Mackay model : 0.991 
 Octanol/air (Koa) model: not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.3600 E-12 cm3/molecule-sec
 Half-Life = 29.711 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 14.3
 Log Koc: 1.155 

 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: 0.0245 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.031 hours
 Half-Life from Model Lake : 94.03 hours (3.918 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 37.1 713 1000 
 Water 56.6 360 1000 
 Soil 6.25 720 1000 
 Sediment 0.107 3.24e+003 0 
 Persistence Time: 173 hr


 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): 508.89 (Adapted Stein & Brown method)
 Melting Pt (deg C): 200.68 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.29E-010 (Modified Grain method)
 Subcooled liquid VP: 1.63E-008 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): 4.285e+004
 log Kow used: 0.52 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 46366 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]: 6.853E-016 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) : 0.7011
 Biowin2 (Non-Linear Model) : 0.8355
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9838 (weeks )
 Biowin4 (Primary Survey Model) : 3.7071 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4222
 Biowin6 (MITI Non-Linear Model): 0.4285
 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): 2.17E-006 Pa (1.63E-008 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.38 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.98 
 Mackay model : 0.991 
 Octanol/air (Koa) model: not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.3600 E-12 cm3/molecule-sec
 Half-Life = 29.711 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 14.3
 Log Koc: 1.155 

 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: 0.0245 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.031 hours
 Half-Life from Model Lake : 94.03 hours (3.918 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 37.1 713 1000 
 Water 56.6 360 1000 
 Soil 6.25 720 1000 
 Sediment 0.107 3.24e+003 0 
 Persistence Time: 173 hr


 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): 508.89 (Adapted Stein & Brown method)
 Melting Pt (deg C): 200.68 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.29E-010 (Modified Grain method)
 Subcooled liquid VP: 1.63E-008 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): 4.285e+004
 log Kow used: 0.52 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 46366 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]: 6.853E-016 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) : 0.7011
 Biowin2 (Non-Linear Model) : 0.8355
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9838 (weeks )
 Biowin4 (Primary Survey Model) : 3.7071 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4222
 Biowin6 (MITI Non-Linear Model): 0.4285
 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): 2.17E-006 Pa (1.63E-008 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.38 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.98 
 Mackay model : 0.991 
 Octanol/air (Koa) model: not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.3600 E-12 cm3/molecule-sec
 Half-Life = 29.711 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 14.3
 Log Koc: 1.155 

 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: 0.0245 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.031 hours
 Half-Life from Model Lake : 94.03 hours (3.918 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 37.1 713 1000 
 Water 56.6 360 1000 
 Soil 6.25 720 1000 
 Sediment 0.107 3.24e+003 0 
 Persistence Time: 173 hr

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