ChemSpider 2D Image | Vesamicol | C17H25NO

Vesamicol

  • Molecular FormulaC17H25NO
  • Average mass259.387 Da
  • Monoisotopic mass259.193604 Da
  • ChemSpider ID5460

More details:






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

2-(4-Phenyl-1-piperidinyl)cyclohexanol [ACD/IUPAC Name]
2-(4-Phenyl-1-piperidinyl)cyclohexanol [German] [ACD/IUPAC Name]
2-(4-Phényl-1-pipéridinyl)cyclohexanol [French] [ACD/IUPAC Name]
Cyclohexanol, 2-(4-phenyl-1-piperidinyl)- [ACD/Index Name]
Vesamicol
VESAMICOL, (-)-
VESAMICOL, (±)-
112709-59-8 [RN]
115362-28-2 [RN]
2-(4-phenyl-1-piperidinyl)-1-cyclohexanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH 5183 [DBID]
AH-5183 [DBID]
BAS 03247281 [DBID]
DivK1c_000376 [DBID]
KBio1_000376 [DBID]
KBio2_000772 [DBID]
KBio2_003340 [DBID]
KBio2_005908 [DBID]
KBio3_002804 [DBID]
KBioSS_000772 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 393.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 97.0±22.0 °C
Index of Refraction: 1.570
Molar Refractivity: 78.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.73
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 5.80
ACD/KOC (pH 7.4): 46.01
Polar Surface Area: 23 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 238.8±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.37E-008  (Modified Grain method)
    Subcooled liquid VP: 1.04E-006 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):  130.1
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1440.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.458E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -8.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7603
   Biowin2 (Non-Linear Model)     :   0.6448
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4783  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2513  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2308
   Biowin6 (MITI Non-Linear Model):   0.0910
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3275
 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):  0.000139 Pa (1.04E-006 mm Hg)
  Log Koa (Koawin est  ): 11.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0216 
       Octanol/air (Koa) model:  0.175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.439 
       Mackay model           :  0.634 
       Octanol/air (Koa) model:  0.933 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.1156 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.536 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1004
      Log Koc:  3.002 

 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 = 2.199 (BCF = 158.2)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.668E+006  hours   (1.945E+005 days)
    Half-Life from Model Lake : 5.092E+007  hours   (2.122E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.0027          1.82         1000       
   Water     11.5            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.57            8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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