ChemSpider 2D Image | L-687,384 | C21H25N

L-687,384

  • Molecular FormulaC21H25N
  • Average mass291.430 Da
  • Monoisotopic mass291.198700 Da
  • ChemSpider ID111534

More details:






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

1'-Benzyl-3,4-dihydro-2H-spiro[naphthalene-1,4'-piperidine] [ACD/IUPAC Name]
1'-Benzyl-3,4-dihydro-2H-spiro[naphthalene-1,4'-piperidine] [German] [ACD/IUPAC Name]
1'-Benzyl-3,4-dihydro-2H-spiro[naphthalene-1,4'-piperidine] [French] [ACD/IUPAC Name]
3,4-Dihydro-1'-(phenylmethyl)spiro(naphthalene-1(2H),4'-piperidine)
95417-67-7 [RN]
L-687,384 [Wiki]
Spiro(naphthalene-1(2H),4'-piperidine), 3,4-dihydro-1'-(phenylmethyl)-
Spiro[naphthalene-1(2H),4'-piperidine], 3,4-dihydro-1'-(phenylmethyl)- [ACD/Index Name]
[95417-67-7]
1'-benzyl-3,4-dihydro-2H-spiro[naphthalene-1,4'-piperidine](L-687,384)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

L 687384 [DBID]
L-687384 [DBID]
Lopac-L-8539 [DBID]
NCGC00015616-01 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 418.2±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 183.8±22.5 °C
Index of Refraction: 1.615
Molar Refractivity: 92.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 4.34
ACD/KOC (pH 5.5): 14.18
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 86.28
ACD/KOC (pH 7.4): 281.92
Polar Surface Area: 3 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 266.3±5.0 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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.92E-007  (Modified Grain method)
    Subcooled liquid VP: 1.23E-005 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):  0.8307
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40293 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.194E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -5.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4024
   Biowin2 (Non-Linear Model)     :   0.0630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0354  (months      )
   Biowin4 (Primary Survey Model) :   2.9222  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0912
   Biowin6 (MITI Non-Linear Model):   0.0167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0629
 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):  0.00164 Pa (1.23E-005 mm Hg)
  Log Koa (Koawin est  ): 11.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00183 
       Octanol/air (Koa) model:  0.0375 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.062 
       Mackay model           :  0.128 
       Octanol/air (Koa) model:  0.75 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.5128 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.056E+006
      Log Koc:  6.024 

 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 = 4.013 (BCF = 1.031e+004)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4739  hours   (197.4 days)
    Half-Life from Model Lake : 5.184E+004  hours   (2160 days)

 Removal In Wastewater Treatment:
    Total removal:              92.60  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.83  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       0.0254          2.26         1000       
   Water     2.65            1.44e+003    1000       
   Soil      36.1            2.88e+003    1000       
   Sediment  61.2            1.3e+004     0          
     Persistence Time: 3.98e+003 hr




                    

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