ChemSpider 2D Image | Caprolactam | C6H11NO

Caprolactam

  • Molecular FormulaC6H11NO
  • Average mass113.158 Da
  • Monoisotopic mass113.084061 Da
  • ChemSpider ID7480

More details:



Featured data source



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

Caprolactam [Wiki]
105-60-2 [RN]
203-313-2 [EINECS]
2-Azepanon [German] [ACD/IUPAC Name]
2-Azepanone [ACD/IUPAC Name]
2-Azépanone [French] [ACD/IUPAC Name]
2H-Azepin-2-one, hexahydro- [ACD/Index Name]
Azepan-2-on
azepan-2-one
Caprolactam [German]
More...

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

21500_FLUKA [DBID]
240591_ALDRICH [DBID]
A1030 [DBID]
AI3-14515 [DBID]
AIDS018627 [DBID]
AIDS-018627 [DBID]
bmse000372 [DBID]
BRN 0106934 [DBID]
c0432 [DBID]
C06593 [DBID]
More...
  • 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      white crystalline solid Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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IPR-MUS LD50 650 mg kg-1, IVN-MUS LD50 480 mg kg-1, SKN-RBT LD50 1438 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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: 1.1±0.1 g/cm3
Boiling Point: 224.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.6±6.0 kJ/mol
Flash Point: 122.6±11.9 °C
Index of Refraction: 1.529
Molar Refractivity: 31.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.11
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.22
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.78
Polar Surface Area: 33 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 39.7±7.0 dyne/cm
Molar Volume: 102.2±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) =  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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