ChemSpider 2D Image | 1'-Benzyl-3,5-dimethyl-1,4'-bipiperidine | C19H30N2

1'-Benzyl-3,5-dimethyl-1,4'-bipiperidine

  • Molecular FormulaC19H30N2
  • Average mass286.455 Da
  • Monoisotopic mass286.240906 Da
  • ChemSpider ID3044934

More details:

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

1,4'-Bipiperidine, 3,5-dimethyl-1'-(phenylmethyl)- [ACD/Index Name]
1'-Benzyl-3,5-dimethyl-1,4'-bipiperidin [German] [ACD/IUPAC Name]
1'-Benzyl-3,5-dimethyl-1,4'-bipiperidine [ACD/IUPAC Name]
1'-Benzyl-3,5-diméthyl-1,4'-bipipéridine [French] [ACD/IUPAC Name]
1-(1-BENZYLPIPERIDIN-4-YL)-3,5-DIMETHYLPIPERIDINE
116269-55-7 [RN]
1'-Benzyl-3,5-dimethyl-[1,4']bipiperidinyl
MFCD02105883

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 372.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 161.7±13.8 °C
Index of Refraction: 1.539
Molar Refractivity: 89.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 7.02
ACD/KOC (pH 7.4): 33.18
Polar Surface Area: 6 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 287.0±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-006  (Modified Grain method)
    Subcooled liquid VP: 4.07E-005 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):  24.39
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  216.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.533E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -6.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3287
   Biowin2 (Non-Linear Model)     :   0.0240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0785  (months      )
   Biowin4 (Primary Survey Model) :   2.8633  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1481
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4608
 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):  0.00543 Pa (4.07E-005 mm Hg)
  Log Koa (Koawin est  ): 11.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000553 
       Octanol/air (Koa) model:  0.0604 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0196 
       Mackay model           :  0.0424 
       Octanol/air (Koa) model:  0.829 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.0069 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.031 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.012E+005
      Log Koc:  5.304 

 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 = 2.716 (BCF = 519.7)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.617E+005  hours   (1.507E+004 days)
    Half-Life from Model Lake : 3.945E+006  hours   (1.644E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.00879         1.14         1000       
   Water     9.07            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  7.79            1.3e+004     0          
     Persistence Time: 2.53e+003 hr

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