ChemSpider 2D Image | 1'-Benzyl-3H-spiro[benzofuran-2,4'-piperidine] | C19H21NO

1'-Benzyl-3H-spiro[benzofuran-2,4'-piperidine]

  • Molecular FormulaC19H21NO
  • Average mass279.376 Da
  • Monoisotopic mass279.162323 Da
  • ChemSpider ID10514618

More details:

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

1'-Benzyl-3H-spiro[1-benzofuran-2,4'-piperidine] [German] [ACD/IUPAC Name]
1'-Benzyl-3H-spiro[1-benzofuran-2,4'-piperidine] [ACD/IUPAC Name]
1'-Benzyl-3H-spiro[1-benzofuran-2,4'-piperidine] [French] [ACD/IUPAC Name]
1'-Benzyl-3H-spiro[benzofuran-2,4'-piperidine]
71916-71-7 [RN]
Spiro[benzofuran-2(3H),4'-piperidine], 1'-(phenylmethyl)- [ACD/Index Name]
1'-benzyl-2,3-dihydrospiro
1'-Benzyl-3H-spiro[benzo[b]furan-2,4'-piperidine]
1'-benzylspiro[3H-1-benzofuran-2,4'-piperidine]
MFCD24038739
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 407.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 119.8±31.0 °C
Index of Refraction: 1.631
Molar Refractivity: 85.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 2.36
ACD/KOC (pH 5.5): 10.45
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 93.13
ACD/KOC (pH 7.4): 412.44
Polar Surface Area: 12 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 239.9±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-006  (Modified Grain method)
    Subcooled liquid VP: 2.09E-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):  16.83
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7959 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.276E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -6.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5400
   Biowin2 (Non-Linear Model)     :   0.4304
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0039  (months      )
   Biowin4 (Primary Survey Model) :   3.0167  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1005
   Biowin6 (MITI Non-Linear Model):   0.0532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6449
 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):  0.00279 Pa (2.09E-005 mm Hg)
  Log Koa (Koawin est  ): 11.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00108 
       Octanol/air (Koa) model:  0.0439 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0374 
       Mackay model           :  0.0793 
       Octanol/air (Koa) model:  0.778 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.2319 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0584 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.26E+005
      Log Koc:  5.100 

 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 = 2.898 (BCF = 790.4)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.529E+005  hours   (6371 days)
    Half-Life from Model Lake : 1.668E+006  hours   (6.951E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.0175          1.87         1000       
   Water     8.7             1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  12.7            1.3e+004     0          
     Persistence Time: 2.54e+003 hr

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