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ChemSpider 2D Image | 1-(1-Naphthyl)-2-(1-piperidinyl)-1-propanol | C18H23NO

1-(1-Naphthyl)-2-(1-piperidinyl)-1-propanol

  • Molecular FormulaC18H23NO
  • Average mass269.381 Da
  • Monoisotopic mass269.177979 Da
  • ChemSpider ID21376072

More details:

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

1-(1-Naphthyl)-2-(1-piperidinyl)-1-propanol [ACD/IUPAC Name]
1-(1-Naphthyl)-2-(1-piperidinyl)-1-propanol [German] [ACD/IUPAC Name]
1-(1-Naphthyl)-2-(piperidin-1-yl)propan-1-ol
1-(1-Naphtyl)-2-(1-pipéridinyl)-1-propanol [French] [ACD/IUPAC Name]
1-Piperidineethanol, β-methyl-α-1-naphthalenyl- [ACD/Index Name]
28419-47-8 [RN]
2-piperidinyl-1-α-naphthyl-1-propanol
PIPERIDIN-2-YL-1-A-NAPHTHYL-1-PROPANOL

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

Density: 1.1±0.1 g/cm3
Boiling Point: 430.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 215.4±21.8 °C
Index of Refraction: 1.612
Molar Refractivity: 84.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.92
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 3.43
ACD/KOC (pH 7.4): 23.59
Polar Surface Area: 23 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 242.7±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-008  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  220.3
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  419.86 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 :   1.91E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.317E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -9.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5728
   Biowin2 (Non-Linear Model)     :   0.1277
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5090  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3005  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0832
   Biowin6 (MITI Non-Linear Model):   0.0531
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5864
 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):  2.83E-005 Pa (2.12E-007 mm Hg)
  Log Koa (Koawin est  ): 12.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.106 
       Octanol/air (Koa) model:  0.845 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.793 
       Mackay model           :  0.895 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.7031 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.739 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.844 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8450
      Log Koc:  3.927 

 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 = 1.292 (BCF = 19.59)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.031E+007  hours   (2.096E+006 days)
    Half-Life from Model Lake : 5.489E+008  hours   (2.287E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.000772        1.48         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.725           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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