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ChemSpider 2D Image | N-Methylcyclohexanamine | C7H15N

N-Methylcyclohexanamine

  • Molecular FormulaC7H15N
  • Average mass113.201 Da
  • Monoisotopic mass113.120445 Da
  • ChemSpider ID7233

More details:






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

100-60-7 [RN]
202-869-3 [EINECS]
Cyclohexanamine, N-methyl- [ACD/Index Name]
L6TJ AM1 [WLN]
N-Cyclohexylmethylamine
N-Methylcyclohexanamin [German] [ACD/IUPAC Name]
N-Methylcyclohexanamine [ACD/IUPAC Name]
N-Méthylcyclohexanamine [French] [ACD/IUPAC Name]
N-Methylcyclohexylamine [ACD/IUPAC Name]
More...

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

103322_ALDRICH [DBID]
AI3-16733 [DBID]
BRN 1523664 [DBID]
Jsp000143 [DBID]
MFCD00003832 [DBID] [MDL number]
NSC 434 [DBID]
NSC434 [DBID]
SBB004314 [DBID]
TL8000058 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10-20/22-34 Alfa Aesar L13872
      23-26-36/37/39-45 Alfa Aesar L13872
      8 Alfa Aesar L13872
      CORROSIVE / HARMFUL Alfa Aesar L13872
      Corrosive/Flammable SynQuest 3231-1-04
      Corrosive/Flammable/Toxic/Harmful/Lachrymatory/Air Sensitive/Store under Argon SynQuest 3231-1-04
      Danger Alfa Aesar L13872
      Danger Biosynth W-108953
      GHS02; GHS05; GHS06 Biosynth W-108953
      H226; H302; H312; H314; H331 Biosynth W-108953
      H314-H226-H302-H332 Alfa Aesar L13872
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L13872
      P261; P280; P305+P351+P338; P310 Biosynth W-108953
  • Gas Chromatography
    • Retention Index (Kovats):

      979 (estimated with error: 83) NIST Spectra mainlib_373150, replib_227880
      934 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.7 m; Column type: Packed; Start T: 100 C; CAS no: 100607; Active phase: Apiezon L; Carrier gas: N2; Substrate: Chromosorb GAW; Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, I.L.; Svetlova, N.I.; Grigor'eva, D.N.; Terenina, M.B.; Gutnik, S.B., Gas-chromatographic behavior of secondary isoaliphatic and alicyclic amines, J. Anal. Chem. USSR (Engl. Transl.), 36(4), 1981, 501-505, In original 742-747.) NIST Spectra nist ri
    • Retention Index (Linear):

      947 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 100607; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pu, Q.-L., Retention Data. NIST Mass Spectrometry Data Center., 2010.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 146.5±8.0 °C at 760 mmHg
Vapour Pressure: 4.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.4±3.0 kJ/mol
Flash Point: 29.4±0.0 °C
Index of Refraction: 1.451
Molar Refractivity: 36.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): -1.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 27.7±5.0 dyne/cm
Molar Volume: 133.9±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  149.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.61  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  147 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.749e+004
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86063 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.926E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -2.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8475
   Biowin2 (Non-Linear Model)     :   0.9249
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9734  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7277  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5201
   Biowin6 (MITI Non-Linear Model):   0.5114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3732
 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):  563 Pa (4.22 mm Hg)
  Log Koa (Koawin est  ): 5.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33E-009 
       Octanol/air (Koa) model:  2.5E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.93E-007 
       Mackay model           :  4.27E-007 
       Octanol/air (Koa) model:  2E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.6258 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.301 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.1E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.61
      Log Koc:  1.768 

 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 = 0.915 (BCF = 8.217)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      21.71  hours
    Half-Life from Model Lake :      326.1  hours   (13.59 days)

 Removal In Wastewater Treatment:
    Total removal:               3.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  percent
    Total to Air:                1.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.368           2.6          1000       
   Water     30.3            360          1000       
   Soil      69.2            720          1000       
   Sediment  0.12            3.24e+003    0          
     Persistence Time: 389 hr




                    

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