ChemSpider 2D Image | 4,4-Dimethylpiperidine | C7H15N

4,4-Dimethylpiperidine

  • Molecular FormulaC7H15N
  • Average mass113.201 Da
  • Monoisotopic mass113.120445 Da
  • ChemSpider ID121742

More details:

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

4,4-Dimethylpiperidin [German] [ACD/IUPAC Name]
4,4-Dimethylpiperidine [ACD/IUPAC Name]
4,4-Diméthylpipéridine [French] [ACD/IUPAC Name]
4045-30-1 [RN]
MFCD04037433 [MDL number]
Piperidine, 4,4-dimethyl- [ACD/Index Name]
4,4-Dimethyl piperidine
4,4-Dimethyl-piperidine

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

AC1L3C2M [DBID]
AGN-PC-0JMPWH [DBID]
AO-801/41077392 [DBID]
CCRIS 4693 [DBID]
NSC107116 [DBID]
PubChem8038 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      882 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 4045301; 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, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 145.5±0.0 °C at 760 mmHg
Vapour Pressure: 4.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 38.3±3.0 kJ/mol
Flash Point: 24.9±16.5 °C
Index of Refraction: 1.421
Molar Refractivity: 35.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): -1.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.14
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: 25.3±3.0 dyne/cm
Molar Volume: 140.9±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  154.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.884e+004
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78623 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:   1.02E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.577E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -2.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6636
   Biowin2 (Non-Linear Model)     :   0.6874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7613  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5560
   Biowin6 (MITI Non-Linear Model):   0.5883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0399
 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):  397 Pa (2.98 mm Hg)
  Log Koa (Koawin est  ): 4.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E-009 
       Octanol/air (Koa) model:  2.28E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.73E-007 
       Mackay model           :  6.04E-007 
       Octanol/air (Koa) model:  1.82E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.5287 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.466 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.38E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  222
      Log Koc:  2.346 

 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 = 0.886 (BCF = 7.687)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      62.16  hours   (2.59 days)
    Half-Life from Model Lake :      767.3  hours   (31.97 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  percent
    Total to Air:                0.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.362           2.93         1000       
   Water     31.1            360          1000       
   Soil      68.4            720          1000       
   Sediment  0.117           3.24e+003    0          
     Persistence Time: 406 hr

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