NEM C6H13NO structure

C6H13NO structure
Molecular Formula C6H13NO
Average mass 115.174 Da
Density 0.9±0.1 g/cm3
Boiling Point 139.7±15.0 °C at 760 mmHg
Flash Point 27.8±0.0 °C
Molar Refractivity 32.9±0.3 cm3
Polarizability 13.1±0.5 10-24cm3
Surface Tension 26.9±3.0 dyne/cm
Molar Volume 126.1±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with an ammonia-like odor. NIOSH QE4025000
      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Flammable. Incompatible with strong oxidizing agents.Slightly air sensitive. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1780 mg kg-1, ORL-MUS LD50 1200 mg kg-1, IVN-MUS LD50 180 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10-21/22-34 Alfa Aesar A11905
      20-23-26-36/37/39-45 Alfa Aesar A11905
      8 Alfa Aesar A11905
      Danger Alfa Aesar A11905
      Danger Biosynth W-108942
      DANGER: CORROSIVE, FLAMMABLE, burns skin and eyes Alfa Aesar A11905
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A11905
      GHS02; GHS05; GHS06 Biosynth W-108942
      H226; H302; H332; H311; H314 Biosynth W-108942
      H314-H226-H302-H312 Alfa Aesar A11905
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A11905
      P280; P305+P351+P338; P310 Biosynth W-108942
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH QE4025000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH QE4025000
    • Symptoms:

      Irritation eyes, nose, throat; visual disturbance: corneal edema, blue-gray vision, colored haloes NIOSH QE4025000
    • Target Organs:

      Eyes, respiratory system NIOSH QE4025000
    • Incompatibility:

      Strong acids, strong oxidizers NIOSH QE4025000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation Provide: Eyewash (>15%), Quick drench NIOSH QE4025000
    • Exposure Limits:

      NIOSH REL : TWA 5 ppm (23 mg/m 3 ) [skin] OSHA PEL ?: TWA 20 ppm (94 mg/m 3 ) [skin] NIOSH QE4025000
  • Gas Chromatography
    • Retention Index (Kovats):

      921 (estimated with error: 89) NIST Spectra mainlib_292023, replib_34524, replib_227824
      878 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 100743; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Zhuravleva, I.L., Evaluation of the polarity and boiling points of nitrogen-containing heterocyclic compounds by gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 49(2), 2000, 325-328.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      871 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 100743; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) 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: 139.7±15.0 °C at 760 mmHg
Vapour Pressure: 6.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.7±3.0 kJ/mol
Flash Point: 27.8±0.0 °C
Index of Refraction: 1.435
Molar Refractivity: 32.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): -1.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.36
Polar Surface Area: 12 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 26.9±3.0 dyne/cm
Molar Volume: 126.1±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) = 0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 146.56 (Adapted Stein & Brown method)
 Melting Pt (deg C): -16.76 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.81 (Mean VP of Antoine & Grain methods)
 MP (exp database): -64 deg C
 BP (exp database): 138.5 deg C
 VP (exp database): 5.03E+00 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 8.032e+005
 log Kow used: 0.14 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.32E-007 atm-m3/mole
 Group Method: 2.74E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.285E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.14 (KowWin est)
 Log Kaw used: -4.867 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.007
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1401
 Biowin2 (Non-Linear Model) : 0.0137
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6812 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3838 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4149
 Biowin6 (MITI Non-Linear Model): 0.4131
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.0297
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 671 Pa (5.03 mm Hg)
 Log Koa (Koawin est ): 5.007
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.47E-009 
 Octanol/air (Koa) model: 2.49E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.62E-007 
 Mackay model : 3.58E-007 
 Octanol/air (Koa) model: 2E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 149.6725 E-12 cm3/molecule-sec
 Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.858 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.6E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 11.95
 Log Koc: 1.077 

 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: 0.14 (estimated)

 Volatilization from Water:
 Henry LC: 2.74E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.293E+004 hours (955.6 days)
 Half-Life from Model Lake : 2.503E+005 hours (1.043E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.107 1.72 1000 
 Water 51.3 900 1000 
 Soil 48.5 1.8e+003 1000 
 Sediment 0.0998 8.1e+003 0 
 Persistence Time: 651 hr




 

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