ChemSpider 2D Image | LL1X024M73 | C6H11NO2

LL1X024M73

  • Molecular FormulaC6H11NO2
  • Average mass129.157 Da
  • Monoisotopic mass129.078979 Da
  • ChemSpider ID13647

More details:






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

1122-60-7 [RN]
214-354-0 [EINECS]
Cyclohexane, nitro- [ACD/Index Name]
LL1X024M73
Nitrocyclohexan [German] [ACD/IUPAC Name]
Nitrocyclohexane [ACD/IUPAC Name]
Nitrocyclohexane [French] [ACD/IUPAC Name]
[1122-60-7]
1-nitrocyclohexan
1-nitrocyclohexane
More...

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

AI3-14828 [DBID]
BRN 0907243 [DBID]
CCRIS 7162 [DBID]
HSDB 6414 [DBID]
N16606_ALDRICH [DBID]
NSC 66277 [DBID]
NSC66277 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A <element>C</element>-nitro compound that is cyclohexane in which a single hydrogen is replaced by a nitro group. ChEBI CHEBI:74164
  • Gas Chromatography
    • Retention Index (Kovats):

      1063 (estimated with error: 83) NIST Spectra mainlib_231312, replib_118739
      1083 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 1122607; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) NIST Spectra nist ri
    • Retention Index (Linear):

      1079 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 210 C; End time: 30 min; Start time: 10 min; CAS no: 1122607; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb AW; Data type: Linear RI; Authors: Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 312, 1984, 75-90.) NIST Spectra nist ri
      1645 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 210 C; End time: 30 min; Start time: 10 min; CAS no: 1122607; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Supelcoport; Data type: Linear RI; Authors: Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 312, 1984, 75-90.) 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: 202.8±7.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.9±3.0 kJ/mol
Flash Point: 74.4±0.0 °C
Index of Refraction: 1.465
Molar Refractivity: 33.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.23
ACD/KOC (pH 5.5): 196.53
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.31
ACD/KOC (pH 7.4): 180.42
Polar Surface Area: 46 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 35.1±5.0 dyne/cm
Molar Volume: 122.2±5.0 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):  392.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-008  (Modified Grain method)
    Subcooled liquid VP: 3.17E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.492e+004
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3359 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.148E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -11.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6856
   Biowin2 (Non-Linear Model)     :   0.7614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9115  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4267
   Biowin6 (MITI Non-Linear Model):   0.5190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1622
 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):  4.23E-005 Pa (3.17E-007 mm Hg)
  Log Koa (Koawin est  ): 12.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.071 
       Octanol/air (Koa) model:  0.646 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.719 
       Mackay model           :  0.85 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.3610 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.735 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.785 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.1
      Log Koc:  2.090 

 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:  4.25E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.572E+010  hours   (6.549E+008 days)
    Half-Life from Model Lake : 1.715E+011  hours   (7.144E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       3.98e-006       7.47         1000       
   Water     36.7            360          1000       
   Soil      63.2            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 594 hr




                    

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