ChemSpider 2D Image | N-(1-Benzyl-4-piperidinyl)-2-(3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetamide | C27H28N2O4

N-(1-Benzyl-4-piperidinyl)-2-(3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetamide

  • Molecular FormulaC27H28N2O4
  • Average mass444.522 Da
  • Monoisotopic mass444.204895 Da
  • ChemSpider ID4023730

More details:

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

7H-Furo[3,2-g][1]benzopyran-6-acetamide, 3,5-dimethyl-7-oxo-N-[1-(phenylmethyl)-4-piperidinyl]- [ACD/Index Name]
N-(1-Benzyl-4-piperidinyl)-2-(3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetamid [German] [ACD/IUPAC Name]
N-(1-Benzyl-4-piperidinyl)-2-(3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetamide [ACD/IUPAC Name]
N-(1-Benzyl-4-pipéridinyl)-2-(3,5-diméthyl-7-oxo-7H-furo[3,2-g]chromén-6-yl)acétamide [French] [ACD/IUPAC Name]
859669-64-0 [RN]
AC1NIWMP
AGN-PC-0LI6HK
MCULE-5960168721
MolPort-002-530-798
N-(1-benzylpiperidin-4-yl)-2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 666.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 357.1±31.5 °C
Index of Refraction: 1.652
Molar Refractivity: 126.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 2.59
ACD/KOC (pH 5.5): 15.44
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 129.54
ACD/KOC (pH 7.4): 773.72
Polar Surface Area: 72 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 346.3±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-015  (Modified Grain method)
    Subcooled liquid VP: 1.72E-012 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):  0.2973
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9701 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.053E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -14.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8977
   Biowin2 (Non-Linear Model)     :   0.9739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9952  (months      )
   Biowin4 (Primary Survey Model) :   3.2891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0321
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0533
 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):  2.29E-010 Pa (1.72E-012 mm Hg)
  Log Koa (Koawin est  ): 19.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E+004 
       Octanol/air (Koa) model:  5.56E+006 
   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 = 215.3323 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 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    :  3.164E+006
      Log Koc:  6.500 

 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 = 2.667 (BCF = 464.7)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.879E+013  hours   (2.033E+012 days)
    Half-Life from Model Lake : 5.323E+014  hours   (2.218E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.000121        0.246        1000       
   Water     8.02            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  5.84            1.3e+004     0          
     Persistence Time: 3e+003 hr

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