ChemSpider 2D Image | NQ8650000 | C7H11NO


  • Molecular FormulaC7H11NO
  • Average mass125.168 Da
  • Monoisotopic mass125.084061 Da
  • ChemSpider ID17475

More details:

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

221-639-3 [EINECS]
3173-53-3 [RN]
Cyclohexane, isocyanato- [ACD/Index Name]
Cyclohexyl isocyanate
Isocyanatocyclohexan [German] [ACD/IUPAC Name]
Isocyanatocyclohexane [ACD/IUPAC Name]
Isocyanatocyclohexane [French] [ACD/IUPAC Name]
3173-05-3 [RN]

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

MFCD00003840 [DBID]
T699595BLW [DBID]
AI3-28283 [DBID]
NCGC00090947-01 [DBID]
NCGC00090947-02 [DBID]
NSC 87419 [DBID]
NSC87419 [DBID]
UN2488 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless or light yellow liquid OU Chemical Safety Data (No longer updated) More details
      Not Available Novochemy [NC-35849]
    • Stability:

      Flammable. Incompatible with water, strong oxidizing agents, alcohols,strong bases, amines, acids, copper alloys, aluminium. May polymerizeif exposed to moisture. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-MUS LD50 13 mg kg-1, IVN-MUS LD50 18 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      10-21/22-26-37/38-41-42-51/53 Alfa Aesar B23059
      20/21/22 Novochemy [NC-35849]
      20/21/36/37/39 Novochemy [NC-35849]
      23-26-28-36/37/39-45-61 Alfa Aesar B23059
      6.1 Alfa Aesar B23059
      Danger Alfa Aesar B23059
      DANGER: POISON, FLAMMABLE, causes CNS injury Alfa Aesar B23059
      GHS07; GHS09 Novochemy [NC-35849]
      H330-H334-H318-H226-H302-H312-H315-H335-H411 Alfa Aesar B23059
      H332; H403 Novochemy [NC-35849]
      P210-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501a Alfa Aesar B23059
      P332+P313; P305+P351+P338 Novochemy [NC-35849]
      Safety glasses, gloves, good ventilation. OU Chemical Safety Data (No longer updated) More details
      Warning Novochemy [NC-35849]
      Xn Novochemy [NC-35849]
    • Chemical Class:

      An isocyanate comprising a cyclohexane core with a single isocyanato substituent. ChEBI CHEBI:136604,
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1216 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; Start time: 2 min; CAS no: 3173533; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rapior, S.; Breheret, S.; Talou, T.; Bessiere, J.-M., Volatile flavor constituents of fresh Marasmius alliaceus (garlic Marasmius), J. Agric. Food Chem., 45, 1997, 820-825.) 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: 169.0±9.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.5±3.0 kJ/mol
Flash Point: 48.9±0.0 °C
Index of Refraction: 1.523
Molar Refractivity: 36.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.51
ACD/KOC (pH 5.5): 746.97
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.51
ACD/KOC (pH 7.4): 746.97
Polar Surface Area: 29 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 38.6±7.0 dyne/cm
Molar Volume: 118.4±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  170.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -80 deg C
    BP  (exp database):  172 deg C
    VP  (exp database):  1.02E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  235.8
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1458.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.918E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -1.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6880
   Biowin2 (Non-Linear Model)     :   0.7740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9226  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6671  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4508
   Biowin6 (MITI Non-Linear Model):   0.4913
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2755
 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):  136 Pa (1.02 mm Hg)
  Log Koa (Koawin est  ): 4.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-008 
       Octanol/air (Koa) model:  4.1E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-007 
       Mackay model           :  1.76E-006 
       Octanol/air (Koa) model:  3.28E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0003 E-12 cm3/molecule-sec
      Half-Life =     1.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.835 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.28E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  955
      Log Koc:  2.980 

 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 = 1.653 (BCF = 44.98)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.00168 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.532  hours
    Half-Life from Model Lake :      110.5  hours   (4.605 days)

 Removal In Wastewater Treatment:
    Total removal:              43.48  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     4.79  percent
    Total to Air:               38.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.51            25.7         1000       
   Water     22.5            360          1000       
   Soil      71.6            720          1000       
   Sediment  0.42            3.24e+003    0          
     Persistence Time: 295 hr


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