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ChemSpider 2D Image | Azetidine | C3H7N

Azetidine

  • Molecular FormulaC3H7N
  • Average mass57.094 Da
  • Monoisotopic mass57.057850 Da
  • ChemSpider ID9993

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

207-963-8 [EINECS]
503-29-7 [RN]
Azetidin [German] [ACD/IUPAC Name]
Azetidine [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Azétidine [French] [ACD/IUPAC Name]
MFCD00005165 [MDL number]
Trimethylene imine
[503-29-7]
1,3-propylenimine
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

37S883XDWR [DBID]
UNII-37S883XDWR [DBID]
281069_ALDRICH [DBID]
92457_FLUKA [DBID]
AI3-61395 [DBID]
CCRIS 4693 [DBID]
CHEBI:30968 [DBID]
MFCD00191762 [DBID]
UNII:37S883XDWR [DBID]
  • 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/Air Sensitive/Moisture Sensitive/Store under Argon/Keep Cold SynQuest P612-A-70
      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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