ChemSpider 2D Image | nanofin | C7H15N

nanofin

  • Molecular FormulaC7H15N
  • Average mass113.201 Da
  • Monoisotopic mass113.120445 Da
  • ChemSpider ID62076

More details:






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

1085
2,6-Dimethylpiperidin [German] [ACD/IUPAC Name]
2,6-Dimethylpiperidine [ACD/IUPAC Name]
2,6-Diméthylpipéridine [French] [ACD/IUPAC Name]
207-981-6 [EINECS]
504-03-0 [RN]
bolandiol [INN]
naniopine
nanofin [INN]
nanofina [Spanish] [INN]
More...

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

329I5805BP [DBID]
UNII:329I5805BP [DBID]
BRN 0079827 [DBID]
CCRIS 4693 [DBID]
MFCD00005986 [DBID]
MFCD00066304 [DBID]
NSC 63890 [DBID]
NSC165664 [DBID]
NSC165670 [DBID]
NSC63890 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-15270]
    • Safety:

      11-34 Alfa Aesar B24524
      16-26-36/37/39-45 Alfa Aesar B24524
      20/21/22 Novochemy [NC-15270]
      20/21/36/37/39 Novochemy [NC-15270]
      3 Alfa Aesar B24524
      9-16-20-23-26-36/37/39-45-60 Alfa Aesar B24524
      Danger Alfa Aesar B24524
      GHS07; GHS09 Novochemy [NC-15270]
      H225-H314 Alfa Aesar B24524
      H304; H332; H403 Novochemy [NC-15270]
      Highly Flammable/Corrosive SynQuest 3H31-1-Q2, 66098
      Highly Flammable/Corrosive/Air Sensitive/Store under Argon SynQuest 3H31-1-Q2
      Nov-34 Alfa Aesar B24524
      P210-P280-P303+P361+P353-P305+P351+P338-P310 Alfa Aesar B24524
      P309+P311; P211; P242 Novochemy [NC-15270]
      R22 Novochemy [NC-15270]
      Warning Novochemy [NC-15270]
    • Bio Activity:

      Nanofin is neuropathic blocker, with antihypertensive effect, used for mild to moderate hypertension. MedChem Express http://www.medchemexpress.com/Estradiol-benzoate.html, HY-B1191
      Others MedChem Express HY-B1191
  • Gas Chromatography
    • Retention Index (Kovats):

      987 (estimated with error: 83) NIST Spectra mainlib_231733, replib_1718, replib_30985, replib_157998
      834 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 504030; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.40 um; Data type: Kovats RI; Authors: Zhuravleva, I.L.; Golovnya, R.V.; Kuzmenko, T.E., The regularities of the gas-chromatographic behavior of methyl-substituted N-alkylpiperidines, Russ. Chem. Bull. (Engl. Transl.), 42(10), 1993, 1677-1679, In original 1754-1757.) NIST Spectra nist ri
      873 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2.4 m; Column type: Packed; Start T: 120 C; CAS no: 504030; Active phase: OV-101; Carrier gas: He; Substrate: Chromaton W AW; Data type: Kovats RI; Authors: Litvinenko, G.S.; Isakova, L.A.; Rubanyk, N.N., Quantitative correlation between structure of stereoisomeric saturated cyclic compounds and gas-chromatographic retention indices. I. Methysubstituted, Izv. AN Kaz. SSR, Ser. Khim., , 1988, 54-66, In original 54-66.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      833 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 504030; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Farkas, O.; Heberger, K.; Zenkevich, I.G., Quantitative structure-retention relationships. XIV. Prediction of gas chromatographic retention indices for saturated O-, N-, and S-heterocyclic compounds, Chemom. Intell. Lab. Syst., 72, 2004, 173-184.) 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: 127.1±0.0 °C at 760 mmHg
Vapour Pressure: 11.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.5±3.0 kJ/mol
Flash Point: 11.7±0.0 °C
Index of Refraction: 1.417
Molar Refractivity: 35.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): -1.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 22.9±3.0 dyne/cm
Molar Volume: 142.5±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) =  2.02
    Log Kow (Exper. database match) =  1.53
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  159.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  11.5  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  127 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.335e+004
       log Kow used: 1.53 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55808 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]:  3.211E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (exp database)
  Log Kaw used:  -2.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.438
      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)    :   0.4935
   Biowin6 (MITI Non-Linear Model):   0.3688
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5731
 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):  1.41E+003 Pa (10.6 mm Hg)
  Log Koa (Koawin est  ): 4.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-009 
       Octanol/air (Koa) model:  6.73E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.67E-008 
       Mackay model           :  1.7E-007 
       Octanol/air (Koa) model:  5.38E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.9570 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.146 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.23E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  245
      Log Koc:  2.389 

 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 = 0.478 (BCF = 3.007)
       log Kow used: 1.53 (expkow database)

 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:               3.58  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                1.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.404           2.29         1000       
   Water     38.6            360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0931          3.24e+003    0          
     Persistence Time: 336 hr




                    

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