Azetidine C3H7N structure

C3H7N structure
Molecular Formula C3H7N
Average mass 57.094 Da
Density 0.9±0.1 g/cm3
Boiling Point 64.9±8.0 °C at 760 mmHg
Flash Point -23.6±16.5 °C
Molar Refractivity 17.2±0.3 cm3
Polarizability 6.8±0.5 10-24cm3
Surface Tension 27.1±3.0 dyne/cm
Molar Volume 67.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liquid Novochemy
      [NC-22328]
    • Safety:

      11-34 Alfa Aesar H56351
      20/21/22 Novochemy
      [NC-22328]
      20/21/36/37/39 Novochemy
      [NC-22328]
      3 Alfa Aesar H56351
      9-16-20-23-26-33-36/37/39-45-60 Alfa Aesar H56351
      AIR SENSITIVE, MOISTURE SENSITIVE, REFRIGERATE, FLAMMABLE, CORROSIVE, STORED UNDER ARGON Matrix Scientific 054405
      Danger Alfa Aesar H56351
      Danger Biosynth W-105973
      GHS02; GHS05 Biosynth W-105973
      GHS07; GHS09 Novochemy
      [NC-22328]
      H225; H314 Biosynth W-105973
      H225-H314 Alfa Aesar H56351
      H332; H403 Novochemy
      [NC-22328]
      Highly Flammable/Corrosive/Harmful/Air Sensitive/Moisture Sensitive/Store under Argon/Keep Cold SynQuest 61127, P612-A-70
      Nov-34 Alfa Aesar H56351
      P210; P280; P305+P351+P338; P310 Biosynth W-105973
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar H56351
      P305+P351+P338; P376; P270 Novochemy
      [NC-22328]
      R11,R20/21/22,R34 SynQuest 61127, P612-A-70
      S13,s16,S23,S24/25,S33,S36/37/39,S45 SynQuest 61127, P612-A-70
      Warning Novochemy
      [NC-22328]
      Xn Novochemy
      [NC-22328]
  • Gas Chromatography
    • Retention Index (Kovats):

      625 (estimated with error: 83) NIST Spectra mainlib_118, replib_283449, replib_192508
    • Retention Index (Normal Alkane):

      599 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 503297; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Farkas, O.; Heberger, K.; Zenkevich, I.G., Quantitative structure-retention relationships. XIV. Prediction of gas chromatographic retention indices for saturated O-, N-, and S-heterocyclic compounds, Chemom. Intell. Lab. Syst., 72, 2004, 173-184.) NIST Spectra nist ri
      659.9 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =>10C/min=> 110C=>20C/min =>260C (1min); CAS no: 503297; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 64.9±8.0 °C at 760 mmHg
Vapour Pressure: 161.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.7±3.0 kJ/mol
Flash Point: -23.6±16.5 °C
Index of Refraction: 1.426
Molar Refractivity: 17.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.20
ACD/LogD (pH 5.5): -3.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 6.8±0.5 10-24cm3
Surface Tension: 27.1±3.0 dyne/cm
Molar Volume: 67.0±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) = 0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 75.64 (Adapted Stein & Brown method)
 Melting Pt (deg C): -47.70 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 175 (Mean VP of Antoine & Grain methods)
 BP (exp database): 63 deg C
 VP (exp database): 1.78E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 9.31e+005
 log Kow used: 0.21 (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:
 Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.74E-006 atm-m3/mole
 Group Method: 2.13E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.412E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.21 (KowWin est)
 Log Kaw used: -3.400 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.610
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8742
 Biowin2 (Non-Linear Model) : 0.9647
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0974 (weeks )
 Biowin4 (Primary Survey Model) : 3.8086 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6347
 Biowin6 (MITI Non-Linear Model): 0.7862
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6533
 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): 2.37E+004 Pa (178 mm Hg)
 Log Koa (Koawin est ): 3.610
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.26E-010 
 Octanol/air (Koa) model: 1E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.57E-009 
 Mackay model : 1.01E-008 
 Octanol/air (Koa) model: 8E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 21.3787 E-12 cm3/molecule-sec
 Half-Life = 0.500 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.004 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.34E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 27.45
 Log Koc: 1.439 

 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: 0.21 (estimated)

 Volatilization from Water:
 Henry LC: 2.13E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 208.5 hours (8.687 days)
 Half-Life from Model Lake : 2338 hours (97.4 days)

 Removal In Wastewater Treatment:
 Total removal: 1.97 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.12 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.55 12 1000 
 Water 47.1 360 1000 
 Soil 51.2 720 1000 
 Sediment 0.0875 3.24e+003 0 
 Persistence Time: 342 hr




 

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