Methoxyacetonitrile C3H5NO structure – Flashcards

Flashcard maker : Kenneth Wheeler

Molecular Formula C3H5NO
Average mass 71.078 Da
Density 0.9±0.1 g/cm3
Boiling Point 115.7±23.0 °C at 760 mmHg
Flash Point 31.7±0.0 °C
Molar Refractivity 17.6±0.3 cm3
Polarizability 7.0±0.5 10-24cm3
Surface Tension 28.3±3.0 dyne/cm
Molar Volume 77.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      118-119 °C / 731 mmHg (119.4612-120.4646 °C / 760 mmHg)
      SynQuest 58239, 4137-1-Y6
    • Experimental LogP:

      -0.605 Vitas-M STL134910
    • Experimental Flash Point:

      32 °C LabNetwork LN00217363
    • Experimental Gravity:

      0.956 g/mL SynQuest 4137-1-Y6
  • Miscellaneous
    • Safety:

      Flammable/Harmful SynQuest 4137-1-Y6, 58239
      Flammable/Harmful/Air Sensitive/Store under Argon SynQuest 4137-1-Y6
  • Gas Chromatography
    • Retention Index (Kovats):

      641 (estimated with error: 89) NIST Spectra mainlib_118271, replib_228217

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

Density: 0.9±0.1 g/cm3
Boiling Point: 115.7±23.0 °C at 760 mmHg
Vapour Pressure: 18.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.4±3.0 kJ/mol
Flash Point: 31.7±0.0 °C
Index of Refraction: 1.370
Molar Refractivity: 17.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.61
ACD/LogD (pH 5.5): -0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.11
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.11
Polar Surface Area: 33 Å2
Polarizability: 7.0±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 77.8±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) = -0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 121.06 (Adapted Stein & Brown method)
 Melting Pt (deg C): -52.67 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 16.4 (Mean VP of Antoine & Grain methods)
 BP (exp database): 119 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.398e+005
 log Kow used: -0.91 (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:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.36E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.488E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.91 (KowWin est)
 Log Kaw used: -1.016 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 0.106
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6733
 Biowin2 (Non-Linear Model) : 0.9614
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9510 (weeks )
 Biowin4 (Primary Survey Model) : 3.6702 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6236
 Biowin6 (MITI Non-Linear Model): 0.7407
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5253
 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): 2.04E+003 Pa (15.3 mm Hg)
 Log Koa (Koawin est ): 0.106
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.47E-009 
 Octanol/air (Koa) model: 3.13E-013 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.31E-008 
 Mackay model : 1.18E-007 
 Octanol/air (Koa) model: 2.51E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.9121 E-12 cm3/molecule-sec
 Half-Life = 5.594 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 67.126 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.54E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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: -0.91 (estimated)

 Volatilization from Water:
 Henry LC: 0.00236 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.069 hours
 Half-Life from Model Lake : 82.36 hours (3.432 days)

 Removal In Wastewater Treatment:
 Total removal: 49.36 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 1.02 percent
 Total to Air: 48.28 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 40.6 134 1000 
 Water 51.2 360 1000 
 Soil 8.1 720 1000 
 Sediment 0.0938 3.24e+003 0 
 Persistence Time: 129 hr


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