Caprolactam C6H11NO structure

C6H11NO structure
Molecular Formula C6H11NO
Average mass 113.158 Da
Density 1.0±0.1 g/cm3
Boiling Point 272.5±0.0 °C at 760 mmHg
Flash Point 136.7±3.4 °C
Molar Refractivity 31.1±0.3 cm3
Polarizability 12.3±0.5 10-24cm3
Surface Tension 30.4±3.0 dyne/cm
Molar Volume 116.7±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline solid Oxford University Chemical Safety Data (No longer updated) More details
      White, crystalline solid or flakes with an unpleasant odor. [Note: Significant vapor concentrations would be expected only at elevated temperatures.] NIOSH CM3675000
    • Stability:

      Stable. Incompatible with strong oxidising agents, strong bases,chlorinated hydrocarbons, nitro compounds. Combustible. Hygroscopic. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1210 mg kg-1, IPR-MUS LD50 650 mg kg-1, IVN-MUS LD50 480 mg kg-1, SKN-RBT LD50 1438 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/22-36/37/38 Alfa Aesar L06999
      H302-H312-H332-H315-H319-H335 Alfa Aesar L06999
      HARMFUL / IRRITANT Alfa Aesar L06999
      P280h-P305+P351+P338 Alfa Aesar L06999
      Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Toxic/Harmful SynQuest 4H17-1-3G
      Warning Alfa Aesar L06999
      WARNING: Causes CNS injury, birth defects, irritation Alfa Aesar L06999
      Xn Abblis Chemicals AB1002538
    • First-Aid:

      Eye: Irrigate immediately Skin: Water wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH CM3675000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH CM3675000
    • Symptoms:

      Irritation skin, eyes, respiratory system; epistaxis (nosebleed); dermatitis, skin sensitization; asthma; irritability, confusion, dizziness, headache; abdominal cramps, diarrhea, nausea, vomiting; li
      ver, kidney injury NIOSH CM3675000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system, cardiovascular system, liver, kidneys NIOSH CM3675000
    • Incompatibility:

      Strong oxidizers, (acetic acid + dinitrogen trioxide) NIOSH CM3675000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily NIOSH CM3675000
    • Exposure Limits:

      NIOSH REL : Dust: TWA 1 mg/m 3 ST 3 mg/m 3 Vapor: TWA 0.22 ppm (1 mg/m 3 ) ST 0.66 ppm (3 mg/m 3 ) OSHA PEL ?: none NIOSH CM3675000
  • Gas Chromatography
    • Retention Index (Kovats):

      1003 (estimated with error: 83) NIST Spectra mainlib_227792, replib_142113, replib_290614, replib_102098
    • Retention Index (Lee):

      215.49 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 105602; Active phase: Methyl Silicone; Data type: Lee RI; Authors: Eckel, W.P.; Ross, B.; Isensee, R.K., Pentobarbital found in ground water, Ground Water, 31(5), 1993, 801-804.) NIST Spectra nist ri
      217 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 105602; Active phase: Methyl Silicone; Data type: Lee RI; Authors: Eckel, W.P.; Ross, B.; Isensee, R.K., Pentobarbital found in ground water, Ground Water, 31(5), 1993, 801-804.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1255 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 105602; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 105602; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Savelieva, E.; Zenkevich I., Analisi GC/MS di agenti chimici nervini, Laboratorio 2000, 17(6/7), 2003, 24-26.) NIST Spectra nist ri
      1266 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 270 C; End time: 15 min; Start time: 1 min; CAS no: 105602; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Savel’eva, E.I.; Zenkevich, I.G.; Radilov, A.S., Identification the Products of Chemical Neutralization of O-Isobutyl-S-(2-diethylaminoethyl)methylthiophosphonate in the Composition of Bitumen-Salt Matrices, Zh. Anal. Khim. (Rus.), 58(2), 2003, 135-145, In original 135-145., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 105602; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Savelieva, E.; Zenkevich I., Analisi GC/MS di agenti chimici nervini, Laboratorio 2000, 17(6/7), 2003, 24-26.) 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: 272.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.1±3.0 kJ/mol
Flash Point: 136.7±3.4 °C
Index of Refraction: 1.446
Molar Refractivity: 31.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.32
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.27
ACD/LogD (pH 7.4): -0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.27
Polar Surface Area: 29 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 116.7±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) = 0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 273.94 (Adapted Stein & Brown method)
 Melting Pt (deg C): 66.74 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00362 (Modified Grain method)
 MP (exp database): 69.3 deg C
 BP (exp database): 270 deg C
 VP (exp database): 1.60E-03 mm Hg at 25 deg C
 Subcooled liquid VP: 0.00439 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.872e+004
 log Kow used: 0.66 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 7.72e+005 mg/L (10 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.4819e+005 mg/L
 Wat Sol (Exper. database match) = 772000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.53E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.877E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.66 (KowWin est)
 Log Kaw used: -5.985 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.645
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9038
 Biowin2 (Non-Linear Model) : 0.9836
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8949 (weeks )
 Biowin4 (Primary Survey Model) : 3.8899 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6008
 Biowin6 (MITI Non-Linear Model): 0.7904
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3319
 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): 0.585 Pa (0.00439 mm Hg)
 Log Koa (Koawin est ): 6.645
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.13E-006 
 Octanol/air (Koa) model: 1.08E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000185 
 Mackay model : 0.00041 
 Octanol/air (Koa) model: 8.67E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 18.3783 E-12 cm3/molecule-sec
 Half-Life = 0.582 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.984 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000297 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 57.35
 Log Koc: 1.759 

 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: 0.66 (estimated)

 Volatilization from Water:
 Henry LC: 2.53E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.462E+004 hours (1026 days)
 Half-Life from Model Lake : 2.687E+005 hours (1.119E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 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 0.433 14 1000 
 Water 39.1 360 1000 
 Soil 60.4 720 1000 
 Sediment 0.0745 3.24e+003 0 
 Persistence Time: 504 hr




 

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