ChemSpider 2D Image | Lobelanidine | C22H29NO2

Lobelanidine

  • Molecular FormulaC22H29NO2
  • Average mass339.471 Da
  • Monoisotopic mass339.219818 Da
  • ChemSpider ID391008
  • defined stereocentres - 4 of 4 defined stereocentres


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

(1R,1'S)-2,2'-[(2R,6S)-1-Methyl-2,6-piperidindiyl]bis(1-phenylethanol) [German] [ACD/IUPAC Name]
(1R,1'S)-2,2'-[(2R,6S)-1-Methyl-2,6-piperidinediyl]bis(1-phenylethanol) [ACD/IUPAC Name]
(1R,1'S)-2,2'-[(2R,6S)-1-Méthyl-2,6-pipéridinediyl]bis(1-phényléthanol) [French] [ACD/IUPAC Name]
(1R,1'S)-2,2'-[(2R,6S)-1-Methylpiperidine-2,6-diyl]bis(1-phenylethanol)
[2a(R*),6a(S*)]-1-Methyl-a,a'-diphenyl-2,6-piperidinediethanol
2,6-Piperidinediethanol, 1-methyl-α,α'-diphenyl-, (α2R,α6S,2R,6S)- [ACD/Index Name]
552-72-7 [RN]
Lobelanidine
Lobelanidine (8CI)
(1S)-2-[(2S,6R)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methyl-2-piperidinyl]-1-phenylethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C10156 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 494.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 242.3±20.4 °C
Index of Refraction: 1.571
Molar Refractivity: 102.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.06
ACD/LogD (pH 7.4): 0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.44
Polar Surface Area: 44 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 310.6±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-011  (Modified Grain method)
    Subcooled liquid VP: 6.38E-010 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):  30.17
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.058E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -10.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9543
   Biowin2 (Non-Linear Model)     :   0.8580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5581  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3386  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1856
   Biowin6 (MITI Non-Linear Model):   0.0452
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7337
 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):  8.51E-008 Pa (6.38E-010 mm Hg)
  Log Koa (Koawin est  ): 14.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.3 
       Octanol/air (Koa) model:  53.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.1568 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4693
      Log Koc:  3.671 

 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 = 1.701 (BCF = 50.23)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.058E+009  hours   (4.407E+007 days)
    Half-Life from Model Lake : 1.154E+010  hours   (4.807E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.0106          1.65         1000       
   Water     11.9            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  2.56            8.1e+003     0          
     Persistence Time: 1.7e+003 hr




                    

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