Isopropyl nitrite C3H7NO2 structure

Flashcard maker : Sara Edwards

C3H7NO2 structure
Molecular FormulaC3H7NO2
Average mass89.093 Da
Density1.0±0.1 g/cm3
Boiling Point39.0±9.0 °C at 760 mmHg
Flash Point-36.8±13.2 °C
Molar Refractivity21.3±0.5 cm3
Polarizability8.4±0.5 10-24cm3
Surface Tension27.9±7.0 dyne/cm
Molar Volume86.9±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      39 °C LabNetwork LN00235953
    • Experimental Flash Point:

      -37 °C LabNetwork LN00235953

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

Density: 1.0±0.1 g/cm3
Boiling Point: 39.0±9.0 °C at 760 mmHg
Vapour Pressure: 458.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.2±3.0 kJ/mol
Flash Point: -36.8±13.2 °C
Index of Refraction: 1.405
Molar Refractivity: 21.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.30
ACD/KOC (pH 5.5): 98.95
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.30
ACD/KOC (pH 7.4): 98.95
Polar Surface Area: 39 Å2
Polarizability: 8.4±0.5 10-24cm3
Surface Tension: 27.9±7.0 dyne/cm
Molar Volume: 86.9±7.0 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) = 1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 40.92 (Adapted Stein & Brown method)
 Melting Pt (deg C): -60.38 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 432 (Mean VP of Antoine & Grain methods)
 BP (exp database): 40 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3701
 log Kow used: 1.79 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2784.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.15E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.368E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.79 (KowWin est)
 Log Kaw used: -2.328 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.118
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7051
 Biowin2 (Non-Linear Model) : 0.8511
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0023 (weeks )
 Biowin4 (Primary Survey Model) : 3.7192 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3972
 Biowin6 (MITI Non-Linear Model): 0.4732
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5111
 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): 5.73E+004 Pa (430 mm Hg)
 Log Koa (Koawin est ): 4.118
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.23E-011 
 Octanol/air (Koa) model: 3.22E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.89E-009 
 Mackay model : 4.19E-009 
 Octanol/air (Koa) model: 2.58E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.8138 E-12 cm3/molecule-sec
 Half-Life = 13.144 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.04E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 124.9
 Log Koc: 2.096 

 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 = 0.679 (BCF = 4.77)
 log Kow used: 1.79 (estimated)

 Volatilization from Water:
 Henry LC: 0.000115 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.769 hours
 Half-Life from Model Lake : 142.1 hours (5.92 days)

 Removal In Wastewater Treatment:
 Total removal: 7.51 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.91 percent
 Total to Air: 5.51 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 12.5 315 1000 
 Water 32 360 1000 
 Soil 55.4 720 1000 
 Sediment 0.0924 3.24e+003 0 
 Persistence Time: 334 hr


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