Hydroperoxyamine H3NO2 structure

Flashcard maker : Lily Taylor

H3NO2 structure
Molecular Formula H3NO2
Average mass 49.029 Da
Density 1.4±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 8.9±0.3 cm3
Polarizability 3.5±0.5 10-24cm3
Surface Tension 53.5±3.0 dyne/cm
Molar Volume 36.1±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.406
Molar Refractivity: 8.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.36
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: 3.5±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 36.1±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) = -1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 516.54 (Adapted Stein & Brown method)
 Melting Pt (deg C): 212.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.07E-010 (Modified Grain method)
 Subcooled liquid VP: 1.04E-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): 1e+006
 log Kow used: -1.85 (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:
 Peroxy Acids

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.75E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.903E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.85 (KowWin est)
 Log Kaw used: -6.145 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.295
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7242
 Biowin2 (Non-Linear Model) : 0.9099
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0908 (weeks )
 Biowin4 (Primary Survey Model) : 3.7770 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5663
 Biowin6 (MITI Non-Linear Model): 0.7522
 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): 1.39E-006 Pa (1.04E-008 mm Hg)
 Log Koa (Koawin est ): 4.295
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.16 
 Octanol/air (Koa) model: 4.84E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.987 
 Mackay model : 0.994 
 Octanol/air (Koa) model: 3.87E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 25.0000 E-12 cm3/molecule-sec
 Half-Life = 0.428 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.134 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 23.74
 Log Koc: 1.376 

 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: -1.85 (estimated)

 Volatilization from Water:
 Henry LC: 1.75E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.343E+004 hours (976.1 days)
 Half-Life from Model Lake : 2.556E+005 hours (1.065E+004 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 0.763 10.3 1000 
 Water 44 360 1000 
 Soil 55.2 720 1000 
 Sediment 0.0804 3.24e+003 0 
 Persistence Time: 415 hr




 

Click to predict properties on the Chemicalize site

Get instant access to
all materials

Become a Member