ChemSpider 2D Image | 1-[3-(4-Methyl-2-oxo-6,7,8,9-tetrahydro-2H-[1]benzofuro[3,2-g]chromen-3-yl)propanoyl]-4-piperidinecarboxamide | C25H28N2O5

1-[3-(4-Methyl-2-oxo-6,7,8,9-tetrahydro-2H-[1]benzofuro[3,2-g]chromen-3-yl)propanoyl]-4-piperidinecarboxamide

  • Molecular FormulaC25H28N2O5
  • Average mass436.500 Da
  • Monoisotopic mass436.199829 Da
  • ChemSpider ID1405853

More details:

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

1-[3-(4-Methyl-2-oxo-6,7,8,9-tetrahydro-2H-[1]benzofuro[3,2-g]chromen-3-yl)propanoyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-[3-(4-Methyl-2-oxo-6,7,8,9-tetrahydro-2H-[1]benzofuro[3,2-g]chromen-3-yl)propanoyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
1-[3-(4-Méthyl-2-oxo-6,7,8,9-tétrahydro-2H-[1]benzofuro[3,2-g]chromén-3-yl)propanoyl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[1-oxo-3-(6,7,8,9-tetrahydro-4-methyl-2-oxo-2H-benzofuro[3,2-g]-1-benzopyran-3-yl)propyl]- [ACD/Index Name]
1-[3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoyl]piperidine-4-carboxamide
1-[3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-2H-[1]benzofuro[3,2-g]chromen-3-yl)propanoyl]piperidine-4-carboxamide
1-[3-(4-methyl-2-oxo-6,7,8,9-tetrahydrobenzo[1,2-d]chromeno[7,6-b]furan-3-yl)propanoyl]piperidine-4-carboxamide
1-[3-(6-Methyl-8-oxo-1,2,3,4-tetrahydro-8H-9,11-dioxa-benzo[b]fluoren-7-yl)-propionyl]-piperidine-4-carboxylic acid amide
859667-30-4 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 736.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 107.4±3.0 kJ/mol
    Flash Point: 399.0±32.9 °C
    Index of Refraction: 1.618
    Molar Refractivity: 118.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 565.06
    ACD/KOC (pH 5.5): 3247.53
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 565.06
    ACD/KOC (pH 7.4): 3247.53
    Polar Surface Area: 103 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 336.5±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.57E-016  (Modified Grain method)
    Subcooled liquid VP: 7.58E-013 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):  1.576
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.621 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.759E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -13.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2436
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1166  (months      )
   Biowin4 (Primary Survey Model) :   3.7207  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1456
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2705
 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):  1.01E-010 Pa (7.58E-013 mm Hg)
  Log Koa (Koawin est  ): 17.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.97E+004 
       Octanol/air (Koa) model:  6.01E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.2457 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.720 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.386E+005
      Log Koc:  5.642 

 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 = 2.060 (BCF = 114.7)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.219E+012  hours   (1.341E+011 days)
    Half-Life from Model Lake : 3.512E+013  hours   (1.463E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       0.00288         0.255        1000       
   Water     11.1            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  1.16            1.3e+004     0          
     Persistence Time: 2.2e+003 hr

    Click to predict properties on the Chemicalize site


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