ChemSpider 2D Image | 3,5-Dimethylpiperidine | C7H15N

3,5-Dimethylpiperidine

  • Molecular FormulaC7H15N
  • Average mass113.201 Da
  • Monoisotopic mass113.120445 Da
  • ChemSpider ID105689

More details:






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

252-730-6 [EINECS]
3,5-Dimethylpiperidin [German] [ACD/IUPAC Name]
3,5-Dimethylpiperidine [ACD/IUPAC Name] [Wiki]
3,5-Diméthylpipéridine [French] [ACD/IUPAC Name]
3,5-Lupetidine
35794-11-7 [RN]
Piperidine, 3,5-dimethyl- [ACD/Index Name]
"PIPERIDINE, 3,5-DIMETHYL-"
"PIPERIDINE, 3,5-DIMETHYL-"|"3,5-DIMETHYLPIPERIDINE"
3,5-dimethylpiperidin
More...

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

MFCD00005996 [DBID] [MDL number]
186104_ALDRICH [DBID]
CCRIS 4693 [DBID]
TL8002654 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy [NC-20555]
      Colorless liquid Novochemy [NC-20555]
    • Safety:

      10-36/37/38 Alfa Aesar B23435
      20/21/36/37/39 Novochemy [NC-20555]
      26-37 Alfa Aesar B23435
      3 Alfa Aesar B23435
      36/37/38 Novochemy [NC-20555]
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar B23435
      GHS02; GHS07 Biosynth W-106653
      GHS02; GHS07; GHS09 Novochemy [NC-20555]
      H226; H315; H319; H335 Biosynth W-106653
      H226-H315-H319-H335 Alfa Aesar B23435
      H332; H403 Novochemy [NC-20555]
      Irritant/Flammable SynQuest 3H31-1-0N
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B23435
      P261; P305+P351+P338 Biosynth W-106653
      P309+P311; P211; P242 Novochemy [NC-20555]
      R52/53 Novochemy [NC-20555]
      Warning Alfa Aesar B23435
      Warning Biosynth W-106653
      Warning Novochemy [NC-20555]
  • Gas Chromatography
    • Retention Index (Kovats):

      987 (estimated with error: 83) NIST Spectra mainlib_230244, replib_70900
    • Retention Index (Normal Alkane):

      889 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 35794117; 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: 141.2±8.0 °C at 760 mmHg
Vapour Pressure: 5.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.8±3.0 kJ/mol
Flash Point: 32.8±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): -1.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.87
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

 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):  5.29  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  144 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.021e+004
       log Kow used: 2.02 (estimated)
       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:   1.23E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.899E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -2.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.928
      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):  647 Pa (4.85 mm Hg)
  Log Koa (Koawin est  ): 4.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64E-009 
       Octanol/air (Koa) model:  2.08E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.68E-007 
       Mackay model           :  3.71E-007 
       Octanol/air (Koa) model:  1.66E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.9857 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.395 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.69E-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 = 0.858 (BCF = 7.213)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      51.73  hours   (2.155 days)
    Half-Life from Model Lake :      653.5  hours   (27.23 days)

 Removal In Wastewater Treatment:
    Total removal:               2.93  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  percent
    Total to Air:                0.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.355           2.79         1000       
   Water     31.6            360          1000       
   Soil      68              720          1000       
   Sediment  0.114           3.24e+003    0          
     Persistence Time: 401 hr




                    

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