mesityl azide C9H11N3 structure – Flashcards

Flashcard maker : Ben Powell

C9H11N3 structure
Molecular Formula C9H11N3
Average mass 161.204 Da
Density
Boiling Point
Flash Point
Molar Refractivity
Polarizability
Surface Tension
Molar Volume
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 422.47
ACD/KOC (pH 5.5): 2637.25
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 422.47
ACD/KOC (pH 7.4): 2637.25
Polar Surface Area: 12 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = -2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 435.43 (Adapted Stein & Brown method)
 Melting Pt (deg C): 182.44 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.58E-008 (Modified Grain method)
 Subcooled liquid VP: 1.13E-006 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: -2.71 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 25.052 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.61E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.507E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -2.71 (KowWin est)
 Log Kaw used: -8.972 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.262
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8343
 Biowin2 (Non-Linear Model) : 0.9196
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6161 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4081 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3611
 Biowin6 (MITI Non-Linear Model): 0.3229
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.9078
 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): 0.000151 Pa (1.13E-006 mm Hg)
 Log Koa (Koawin est ): 6.262
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0199 
 Octanol/air (Koa) model: 4.49E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.418 
 Mackay model : 0.614 
 Octanol/air (Koa) model: 3.59E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.1554 E-12 cm3/molecule-sec
 Half-Life = 0.756 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.067 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.516 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 37.22
 Log Koc: 1.571 

 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: -2.71 (estimated)

 Volatilization from Water:
 Henry LC: 2.61E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.857E+007 hours (1.19E+006 days)
 Half-Life from Model Lake : 3.117E+008 hours (1.299E+007 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 0.00072 18.1 1000 
 Water 46.5 900 1000 
 Soil 53.4 1.8e+003 1000 
 Sediment 0.0892 8.1e+003 0 
 Persistence Time: 972 hr




 

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