3,4-Dihydro-2H-pyrrole C4H7N structure

C4H7N structure
Molecular Formula C4H7N
Average mass 69.105 Da
Density 1.0±0.1 g/cm3
Boiling Point 113.7±13.0 °C at 760 mmHg
Flash Point 13.5±20.7 °C
Molar Refractivity 21.5±0.5 cm3
Polarizability 8.5±0.5 10-24cm3
Surface Tension 33.4±7.0 dyne/cm
Molar Volume 72.3±7.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless liquid; Pungent ammoniacal odour Food and Agriculture Organization of the United Nations 1-Pyrroline
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      656 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 35 C; End T: 200 C; Start time: 1 min; CAS no: 5724812; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Robacker, D.C.; Bartelt, R.J., Chemicals attractive to Mexican fruit fly from Klebsiella pneumoniae and Citrobacter freundii cultures sampled by solid-phase microextraction MICROEXTRACTION, J. Chem. Ecol., 23(12), 1997, 2897-2915.) NIST Spectra nist ri
      645 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 5724812; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kawai, T.; Ishida, Y.; Kakiuchi, H.; Ikeda, N.; Higashida, T.; Nakamura, S., Flavor components of dried squid, J. Agric. Food Chem., 39(4), 1991, 770-777.) NIST Spectra nist ri
      651 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 5724812; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kawai, T.; Ishida, Y.; Kakiuchi, H.; Ikeda, N.; Higashida, T.; Nakamura, S., Flavor components of dried squid, J. Agric. Food Chem., 39(4), 1991, 770-777.) NIST Spectra nist ri
      1021 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 220 C; End time: 40 min; CAS no: 5724812; Active phase: TC-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ishizaki, S.; Tachihara, T.; Tamura, H.; Yanai, T.; Kitahara, T., Evaluation of odour-active compounds in roasted shrimp (Sergia lucens Hansen) by aroma extract dilution analysis, Flavour Fragr. J., 20, 2005, 562-566., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 5724812; Active phase: TC-Wax; Data type: Normal alkane RI; Authors: Tachihara, T.; Ishizaki, S.; Ishikawa, M.; Kitahara, T., Studies on the volatile compounds of roasted spotted shrimp, Chemistry & Biodiversity, 1, 2004, 2024-2033.) NIST Spectra nist ri
      990 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; CAS no: 5724812; Active phase: PEG-20M; Carrier gas: N2; Data type: Normal alkane RI; Authors: Kubota, K.; Nakamoto, A.; Moriguchi, M.; Kobayashi, A.; Ishii, H., Formation of pyrrolidino[1,2-e]-4H-2,4-dimethyl-1,3,5-dithiazine in the volatiles of boiled short-necked clam, clam, and corbicula, J. Agric. Food Chem., 39(6), 1991, 1127-1130.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 113.7±13.0 °C at 760 mmHg
Vapour Pressure: 24.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.8±3.0 kJ/mol
Flash Point: 13.5±20.7 °C
Index of Refraction: 1.506
Molar Refractivity: 21.5±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.78
ACD/LogD (pH 5.5): -0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.02
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.78
Polar Surface Area: 12 Å2
Polarizability: 8.5±0.5 10-24cm3
Surface Tension: 33.4±7.0 dyne/cm
Molar Volume: 72.3±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) = 2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 81.86 (Adapted Stein & Brown method)
 Melting Pt (deg C): -58.37 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 80.7 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2349
 log Kow used: 2.06 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3695.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.77E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.124E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.06 (KowWin est)
 Log Kaw used: -0.812 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.872
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7146
 Biowin2 (Non-Linear Model) : 0.8836
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0465 (weeks )
 Biowin4 (Primary Survey Model) : 3.7480 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5782
 Biowin6 (MITI Non-Linear Model): 0.7523
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5155
 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): 1.04E+004 Pa (78 mm Hg)
 Log Koa (Koawin est ): 2.872
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.88E-010 
 Octanol/air (Koa) model: 1.83E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.04E-008 
 Mackay model : 2.31E-008 
 Octanol/air (Koa) model: 1.46E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.0711 E-12 cm3/molecule-sec
 Half-Life = 2.627 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 31.527 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.67E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 89.71
 Log Koc: 1.953 

 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 = 0.888 (BCF = 7.732)
 log Kow used: 2.06 (estimated)

 Volatilization from Water:
 Henry LC: 0.00377 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.9774 hours (58.64 min)
 Half-Life from Model Lake : 80.37 hours (3.349 days)

 Removal In Wastewater Treatment:
 Total removal: 60.44 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 1.20 percent
 Total to Air: 59.20 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 28.6 63 1000 
 Water 49.3 360 1000 
 Soil 21.9 720 1000 
 Sediment 0.186 3.24e+003 0 
 Persistence Time: 131 hr




 

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