ChemSpider 2D Image | 8-[(5-Methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one | C23H27N3O3

8-[(5-Methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

  • Molecular FormulaC23H27N3O3
  • Average mass393.479 Da
  • Monoisotopic mass393.205231 Da
  • ChemSpider ID288861

More details:

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

1,3,8-Triazaspiro[4.5]decan-4-one, 8-[(2,3-dihydro-5-methoxy-2-benzofuranyl)methyl]-1-phenyl- [ACD/Index Name]
8-[(5-Methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-on [German] [ACD/IUPAC Name]
8-[(5-Methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one [ACD/IUPAC Name]
8-[(5-Méthoxy-2,3-dihydro-1-benzofuran-2-yl)méthyl]-1-phényl-1,3,8-triazaspiro[4.5]décan-4-one [French] [ACD/IUPAC Name]
1,3,8-Triazaspiro[4.5]decan-4-one, 8-[ (2, 3-dihydro-5-methoxy-2-benzofuranyl)methyl]-1-phenyl-
1,3,8-TRIAZASPIRO[4.5]DECAN-4-ONE,8-[(2,3-DIHYDRO-5-METHOXY-2-BENZOFURANYL)METHYL]-1-PHENYL-
37603-06-8 [RN]
37603-15-9 [RN]
8-((5-methoxy-2,3-dihydrobenzofuran-2-yl)methyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
8-((5-methoxy-2,3-dihydrobenzofuran-2-yl)methyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one(wxg00894)

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

SU-23397 [DBID]
BQW4X08BXE [DBID]
NSC297106 [DBID]
SU 23397 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 618.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.7±3.0 kJ/mol
    Flash Point: 328.0±31.5 °C
    Index of Refraction: 1.656
    Molar Refractivity: 111.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.70
    ACD/LogD (pH 5.5): -0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.61
    ACD/LogD (pH 7.4): 1.62
    ACD/BCF (pH 7.4): 6.58
    ACD/KOC (pH 7.4): 81.54
    Polar Surface Area: 54 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 61.3±5.0 dyne/cm
    Molar Volume: 302.8±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-012  (Modified Grain method)
    Subcooled liquid VP: 6.42E-010 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):  8.041
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  377.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.06E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.829E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -12.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6225
   Biowin2 (Non-Linear Model)     :   0.6934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3846  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8466  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1275
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1409
 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):  8.56E-008 Pa (6.42E-010 mm Hg)
  Log Koa (Koawin est  ): 15.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35 
       Octanol/air (Koa) model:  1.39E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 341.1045 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.577 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.478E+004
      Log Koc:  4.541 

 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 = 1.663 (BCF = 46.05)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.295E+011  hours   (9.564E+009 days)
    Half-Life from Model Lake : 2.504E+012  hours   (1.043E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       2.31e-005       0.753        1000       
   Water     6.43            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  0.217           3.89e+004    0          
     Persistence Time: 6.68e+003 hr

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