ChemSpider 2D Image | solenopsin | C17H35N

solenopsin

  • Molecular FormulaC17H35N
  • Average mass253.467 Da
  • Monoisotopic mass253.276947 Da
  • ChemSpider ID65431
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(-)-Solenopsin A
(2R,6R)-2-Methyl-6-undecylpiperidin [German] [ACD/IUPAC Name]
(2R,6R)-2-Methyl-6-undecylpiperidine [ACD/IUPAC Name]
(2R,6R)-2-Méthyl-6-undécylpipéridine [French] [ACD/IUPAC Name]
Piperidine, 2-methyl-6-undecyl-, (2R,6R)- [ACD/Index Name]
solenopsin [Wiki]
Solenopsin A
trans-2-Methyl-6-n-undecylpiperidine
137038-57-4 [RN]
28720-60-7 [RN]
More...

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

NSC 166588 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 320.1±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 150.9±17.1 °C
Index of Refraction: 1.445
Molar Refractivity: 82.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.23
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 123.81
ACD/KOC (pH 5.5): 144.33
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 187.67
ACD/KOC (pH 7.4): 218.78
Polar Surface Area: 12 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 308.6±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) =  6.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.21E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000369 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):  0.2758
       log Kow used: 6.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53281 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.719E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.93  (KowWin est)
  Log Kaw used:  -1.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8891
   Biowin2 (Non-Linear Model)     :   0.9140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9618  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7944  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5704
   Biowin6 (MITI Non-Linear Model):   0.4275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5153
 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):  0.0492 Pa (0.000369 mm Hg)
  Log Koa (Koawin est  ): 8.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.1E-005 
       Octanol/air (Koa) model:  9.93E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0022 
       Mackay model           :  0.00485 
       Octanol/air (Koa) model:  0.00788 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.9274 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.980 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00353 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.169E+005
      Log Koc:  5.068 

 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 = 3.140 (BCF = 1379)
       log Kow used: 6.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.000514 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.438  hours
    Half-Life from Model Lake :        171  hours   (7.125 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.99  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0823          1.96         1000       
   Water     4.24            360          1000       
   Soil      30              720          1000       
   Sediment  65.7            3.24e+003    0          
     Persistence Time: 1.16e+003 hr




                    

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