ChemSpider 2D Image | 2-Naphthol, 1-piperidino-methyl- | C16H19NO

2-Naphthol, 1-piperidino-methyl-

  • Molecular FormulaC16H19NO
  • Average mass241.328 Da
  • Monoisotopic mass241.146667 Da
  • ChemSpider ID20147

More details:

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

1-(1-Piperidinylmethyl)-2-naphthalenol
1-(1-Piperidinylmethyl)-2-naphthol [ACD/IUPAC Name]
1-(1-Piperidinylmethyl)-2-naphthol [German] [ACD/IUPAC Name]
1-(1-piperidinylmethyl)-2-naphthol|1-PIPERIDINOMETHYL-2-NAPHTHOL
1-(1-Pipéridinylméthyl)-2-naphtol [French] [ACD/IUPAC Name]
1-(piperidin-1-ylmethyl)-2-naphthol
1-Piperidin-1-ylmethyl-naphthalen-2-ol
2-Naphthalenol, 1-(1-piperidinylmethyl)- [ACD/Index Name]
2-Naphthol, 1-piperidino-methyl-
5342-95-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00021615 [DBID]
AI3-23150 [DBID]
AIDS023372 [DBID]
AIDS-023372 [DBID]
BAS 00226362 [DBID]
BRN 0185859 [DBID]
CCRIS 4693 [DBID]
Maybridge1_000036 [DBID]
MixCom1_000058 [DBID]
NSC3684 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 393.2±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.8±3.0 kJ/mol
    Flash Point: 198.8±19.6 °C
    Index of Refraction: 1.645
    Molar Refractivity: 75.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 1.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.17
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 33.38
    ACD/KOC (pH 7.4): 218.53
    Polar Surface Area: 23 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 208.4±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-007  (Modified Grain method)
    Subcooled liquid VP: 4.63E-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):  577.9
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  772.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.703E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -8.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5432
   Biowin2 (Non-Linear Model)     :   0.1503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4674  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0658
   Biowin6 (MITI Non-Linear Model):   0.0468
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3380
 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):  0.000617 Pa (4.63E-006 mm Hg)
  Log Koa (Koawin est  ): 12.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00486 
       Octanol/air (Koa) model:  1.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.149 
       Mackay model           :  0.28 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.3515 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.974E+004
      Log Koc:  4.953 

 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 = 2.228 (BCF = 169.2)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.944E+007  hours   (1.226E+006 days)
    Half-Life from Model Lake : 3.211E+008  hours   (1.338E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       0.000271        1.12         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.66            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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