ChemSpider 2D Image | pentapiperide | C18H27NO2

pentapiperide

  • Molecular FormulaC18H27NO2
  • Average mass289.413 Da
  • Monoisotopic mass289.204193 Da
  • ChemSpider ID99588

More details:

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

1-Methyl-4-piperidinyl 3-methyl-2-phenylpentanoate [ACD/IUPAC Name]
1-Methyl-4-piperidinyl-3-methyl-2-phenylpentanoat [German] [ACD/IUPAC Name]
1-METHYL-4-PIPERIDYL 3-METHYL-2-PHENYLVALERATE
1-Methylpiperidin-4-yl 3-methyl-2-phenylpentanoate
1YOR334Z2P
230-286-4 [EINECS]
2-Phenyl-3-methylpentanoic Acid 1-Methyl-4-piperidyl Ester
3-Méthyl-2-phénylpentanoate de 1-méthyl-4-pipéridinyle [French] [ACD/IUPAC Name]
3-Methyl-2-phenylvaleric Acid 1-Methyl-4-piperidyl Ester
7009-54-3 [RN]
More...

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

941 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 370.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 113.7±16.8 °C
Index of Refraction: 1.527
Molar Refractivity: 85.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 2.48
ACD/KOC (pH 5.5): 15.39
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 122.35
ACD/KOC (pH 7.4): 760.26
Polar Surface Area: 30 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 39.5±5.0 dyne/cm
Molar Volume: 279.5±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-005  (Modified Grain method)
    Subcooled liquid VP: 9.17E-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):  25.58
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.861 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.040E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -6.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7614
   Biowin2 (Non-Linear Model)     :   0.9582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3922  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3075  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2327
   Biowin6 (MITI Non-Linear Model):   0.1038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2264
 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):  0.0122 Pa (9.17E-005 mm Hg)
  Log Koa (Koawin est  ): 10.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000245 
       Octanol/air (Koa) model:  0.00655 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00878 
       Mackay model           :  0.0193 
       Octanol/air (Koa) model:  0.344 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.9391 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.212 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.014 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.086E+004
      Log Koc:  4.319 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.286E-003  L/mol-sec
  Kb Half-Life at pH 8:       9.609  years  
  Kb Half-Life at pH 7:      96.093  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.682 (BCF = 480.5)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.427E+004  hours   (1845 days)
    Half-Life from Model Lake : 4.831E+005  hours   (2.013E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.0596          2.42         1000       
   Water     13.7            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  7.97            8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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