ChemSpider 2D Image | Isopropyl 10-hydroxy-11-(1-piperidinyl)undecanoate | C19H37NO3

Isopropyl 10-hydroxy-11-(1-piperidinyl)undecanoate

  • Molecular FormulaC19H37NO3
  • Average mass327.502 Da
  • Monoisotopic mass327.277344 Da
  • ChemSpider ID3512637

More details:

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

10-Hydroxy-11-(1-pipéridinyl)undécanoate d'isopropyle [French] [ACD/IUPAC Name]
1-Piperidineundecanoic acid, iota-hydroxy-, 1-methylethyl ester [ACD/Index Name]
Isopropyl 10-hydroxy-11-(1-piperidinyl)undecanoate [ACD/IUPAC Name]
Isopropyl 10-hydroxy-11-(piperidin-1-yl)undecanoate
Isopropyl-10-hydroxy-11-(1-piperidinyl)undecanoat [German] [ACD/IUPAC Name]
10-Hydroxy-11-piperidin-1-yl-undecanoic acid isopropyl ester
methylethyl 10-hydroxy-11-piperidylundecanoate
propan-2-yl 10-hydroxy-11-(piperidin-1-yl)undecanoate
Undecanoic acid isopropyl ester, 10-hydroxy-11-piperidin-1-yl-

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

A2868/0120881 [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: 426.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±6.0 kJ/mol
Flash Point: 211.4±20.4 °C
Index of Refraction: 1.478
Molar Refractivity: 94.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 5.39
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 20.46
ACD/KOC (pH 7.4): 96.91
Polar Surface Area: 50 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 334.9±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-008  (Modified Grain method)
    Subcooled liquid VP: 2.3E-007 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):  7.856
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.338 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 :   7.40E-011  atm-m3/mole
   Group Method:   1.34E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.448E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -8.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7193
   Biowin2 (Non-Linear Model)     :   0.7912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5208  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4456  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6007
   Biowin6 (MITI Non-Linear Model):   0.6385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7912
 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):  3.07E-005 Pa (2.3E-007 mm Hg)
  Log Koa (Koawin est  ): 13.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0978 
       Octanol/air (Koa) model:  4.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.779 
       Mackay model           :  0.887 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.3898 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.833 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2049
      Log Koc:  3.312 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.141E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.026  years  
  Kb Half-Life at pH 7:      10.259  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.942 (BCF = 87.58)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.907E+007  hours   (3.295E+006 days)
    Half-Life from Model Lake : 8.626E+008  hours   (3.594E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.000449        2.03         1000       
   Water     9.32            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  11.8            8.1e+003     0          
     Persistence Time: 2.07e+003 hr

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