Home Page Flashcards 2-cyanopropene C4H5N structure - Flashcards

2-cyanopropene C4H5N structure – Flashcards

Flashcard maker : Anna Collins

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental LogP:
Experimental Flash Point:
Experimental Freezing Point:
Experimental Solubility:
Appearance:
First-Aid:
Exposure Routes:
Symptoms:
Target Organs:
Incompatibility:
Personal Protection:
Exposure Limits:
Retention Index (Kovats):
Retention Index (Normal Alkane):

Molecular Formula	C₄H₅N
Average mass	67.089 Da
Density	0.8±0.1 g/cm³
Boiling Point	90.3±0.0 °C at 760 mmHg
Flash Point	12.2±0.0 °C
Molar Refractivity	20.1±0.3 cm³
Polarizability	8.0±0.5 10^-24cm³
Surface Tension	24.8±3.0 dyne/cm
Molar Volume	82.8±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon
Predicted – Mcule

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  -36 °C Jean-Claude Bradley Open Melting Point Dataset 13126
  
  -35.8 °C Jean-Claude Bradley Open Melting Point Dataset 17439
- Experimental Boiling Point:
  
  195 F (90.5556 °C)
  NIOSH UD1400000
- Experimental LogP:
  
  0.741 Vitas-M STL146508
- Experimental Flash Point:
  
  34 F (1.1111 °C)
  NIOSH UD1400000
- Experimental Freezing Point:
  
  -32 F (-35.5556 °C)
  NIOSH UD1400000
- Experimental Solubility:
  
  3% NIOSH UD1400000
Miscellaneous
- Appearance:
  
  Colorless liquid with an odor like bitter almonds. NIOSH UD1400000
- First-Aid:
  
  Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH UD1400000
- Exposure Routes:
  
  inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH UD1400000
- Symptoms:
  
  Irritation eyes, skin; lacrimation (discharge of tears); in animals: convulsions, loss of motor control in hind limbs NIOSH UD1400000
- Target Organs:
  
  Eyes, skin, central nervous system NIOSH UD1400000
- Incompatibility:
  
  Strong acids, strong oxidizers, alkali, light [Note: Polymerization may occur due to elevated temperature, visible light, or contact with a concentrated alkali.] NIOSH UD1400000
- Personal Protection:
  
  Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation NIOSH UD1400000
- Exposure Limits:
  
  NIOSH REL : TWA 1 ppm (3 mg/m 3 ) [skin] OSHA PEL ?: none NIOSH UD1400000

Gas Chromatography

Retention Index (Kovats):

631 (estimated with error: 83) NIST Spectra mainlib_291472, replib_35004, replib_229261

574.9 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.15 mm; Column length: 25 m; Column type: Capillary; Start T: 20 C; CAS no: 126987; Active phase: CP Sil 5 CB; Carrier gas: H2; Phase thickness: 2 um; Data type: Kovats RI; Authors: Do, L.; Raulin, F., Gas chromatography of Titan’s atmosphere. III. Analysis of low-molecular-weight hydrocarbons and nitriles with a CP-Sil-5 CB WCOT capillary column, J. Chromatogr., 591, 1992, 297-301.) NIST Spectra nist ri

611 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.15 mm; Column length: 12 m; Column type: Capillary; Start T: 30 C; CAS no: 126987; Active phase: BPX-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Aflalaye, A.; Sternberg, R.; Raulin, F.; Vidal-Madjar, C., Gas chromatography of Titan’s atmosphere. VI. Analysis of low-molecular-mass hydrocarbons and nitriles with BPX5 capillary columns, J. Chromatogr. A, 708, 1995, 283-291.) NIST Spectra nist ri

614 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.15 mm; Column length: 12 m; Column type: Capillary; Start T: 30 C; CAS no: 126987; Active phase: BPX-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Aflalaye, A.; Sternberg, R.; Raulin, F.; Vidal-Madjar, C., Gas chromatography of Titan’s atmosphere. VI. Analysis of low-molecular-mass hydrocarbons and nitriles with BPX5 capillary columns, J. Chromatogr. A, 708, 1995, 283-291.) NIST Spectra nist ri

560 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 10 m; Column type: Capillary; Start T: 100 C; CAS no: 126987; Active phase: PoraPLOT Q; Carrier gas: H2; Phase thickness: 10 um; Data type: Kovats RI; Authors: Do, L.; Raulin, F., Gas chromatography of Titan’s atmosphere. I. Analysis of low-molecular-weight hydrocarbons and nitriles with a PoraPLOT Q porous polymer coated open-tubular capillary column, J. Chromatogr., 481, 1989, 45-54., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 10 m; Column type: Capillary; Start T: 160 C; CAS no: 126987; Active phase: PoraPLOT Q; Carrier gas: H2; Phase thickness: 10 um; Data type: Kovats RI; Authors: Do, L.; Raulin, F., Gas chromatography of Titan’s atmosphere. I. Analysis of low-molecular-weight hydrocarbons and nitriles with a PoraPLOT Q porous polymer coated open-tubular capillary column, J. Chromatogr., 481, 1989, 45-54.) NIST Spectra nist ri

Retention Index (Normal Alkane):

576.8 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 126987; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J;W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri

571.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 126987; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri

575 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 126987; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., New Application of the Retention Index Concept in Gas and High Performance Liquid Chromatography, Fresenius’ J. Anal. Chem., 365, 1999, 305-309, In original 305-309., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 126987; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Influence of the Variations of Dynamics Molecular Parameterts on the Additivity of Chromatigraphic Retention Indices of Products of Organic Reactions Relative to Initial Reagents, Dokl. Akad. Nauk (Rus.), 353(5), 1997, 625-627, In original 625-627.) NIST Spectra nist ri

602.8 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 126987; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wentworth, W.E.; Helias, N.; Zlatkis, A.; Chen, E.C.M.; Stearns, S.D., Multiple detector responses for gas chromatography peak identification, J. Chromatogr. A, 795, 1998, 319-347.) NIST Spectra nist ri

996.6 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 126987; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri

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

Density:	0.8±0.1 g/cm³
Boiling Point:	90.3±0.0 °C at 760 mmHg
Vapour Pressure:	56.5±0.1 mmHg at 25°C
Enthalpy of Vaporization:	33.0±3.0 kJ/mol
Flash Point:	12.2±0.0 °C
Index of Refraction:	1.400
Molar Refractivity:	20.1±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	0.74
ACD/LogD (pH 5.5):	1.05
ACD/BCF (pH 5.5):	3.68
ACD/KOC (pH 5.5):	88.46
ACD/LogD (pH 7.4):	1.05
ACD/BCF (pH 7.4):	3.68
ACD/KOC (pH 7.4):	88.46
Polar Surface Area:	24 Å²
Polarizability:	8.0±0.5 10^-24cm³
Surface Tension:	24.8±3.0 dyne/cm
Molar Volume:	82.8±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) = 0.76
 Log Kow (Exper. database match) = 0.68
 Exper. Ref: Tanii,H & Hashimoto,K (1984)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 112.02 (Adapted Stein & Brown method)
 Melting Pt (deg C): -68.65 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 56.6 (Mean VP of Antoine & Grain methods)
 MP (exp database): -35.8 deg C
 BP (exp database): 90.3 deg C
 VP (exp database): 7.12E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.943e+004
 log Kow used: 0.68 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2.54e+004 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 52177 mg/L
 Wat Sol (Exper. database match) = 25400.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.16E-004 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 2.47E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.572E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.68 (exp database)
 Log Kaw used: -1.996 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.676
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0226
 Biowin2 (Non-Linear Model) : 0.9988
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9685 (weeks )
 Biowin4 (Primary Survey Model) : 3.6857 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5970
 Biowin6 (MITI Non-Linear Model): 0.7108
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6095
 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): 9.49E+003 Pa (71.2 mm Hg)
 Log Koa (Koawin est ): 2.676
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.16E-010 
 Octanol/air (Koa) model: 1.16E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.14E-008 
 Mackay model : 2.53E-008 
 Octanol/air (Koa) model: 9.31E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.3600 E-12 cm3/molecule-sec
 Half-Life = 1.279 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 15.353 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.056875 E-17 cm3/molecule-sec
 Half-Life = 20.149 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 1.83E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 12.83
 Log Koc: 1.108 

 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: 0.68 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000247 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.777 hours
 Half-Life from Model Lake : 98.98 hours (4.124 days)

 Removal In Wastewater Treatment:
 Total removal: 12.17 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.61 percent
 Total to Air: 10.47 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 10.6 28.9 1000 
 Water 50.7 360 1000 
 Soil 38.7 720 1000 
 Sediment 0.0969 3.24e+003 0 
 Persistence Time: 184 hr

Click to predict properties on the Chemicalize site

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2-cyanopropene C4H5N structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental LogP:

Experimental Flash Point:

Experimental Freezing Point:

Experimental Solubility:

Appearance:

First-Aid:

Exposure Routes:

Symptoms:

Target Organs:

Incompatibility:

Personal Protection:

Exposure Limits:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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