ChemSpider 2D Image | N-Isobutyl-1-{[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}-4-piperidinecarboxamide | C28H38N2O6

N-Isobutyl-1-{[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}-4-piperidinecarboxamide

  • Molecular FormulaC28H38N2O6
  • Average mass498.611 Da
  • Monoisotopic mass498.272980 Da
  • ChemSpider ID21373158

More details:






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

4-Piperidinecarboxamide, 1-[2-[(9,10-dihydro-3,4,8,8-tetramethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-5-yl)oxy]acetyl]-N-(2-methylpropyl)- [ACD/Index Name]
N-Isobutyl-1-{[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-Isobutyl-1-{[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}-4-piperidinecarboxamide [ACD/IUPAC Name]
N-Isobutyl-1-{[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}piperidine-4-carboxamide
N-Isobutyl-1-{2-[(3,4,8,8-tétraméthyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromén-5-yl)oxy]acétyl}-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
903186-84-5 [RN]
N-(2-methylpropyl)-1-[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]piperidine-4-carboxamide
N-(2-methylpropyl)-1-{[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}piperidine-4-carboxamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 738.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.7±3.0 kJ/mol
Flash Point: 400.2±32.9 °C
Index of Refraction: 1.544
Molar Refractivity: 134.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2266.64
ACD/KOC (pH 5.5): 8777.66
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2266.64
ACD/KOC (pH 7.4): 8777.67
Polar Surface Area: 94 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 427.0±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-016  (Modified Grain method)
    Subcooled liquid VP: 3.21E-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):  0.1259
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4046 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.381E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -13.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2392
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7259  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7004  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3980
   Biowin6 (MITI Non-Linear Model):   0.0640
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4752
 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):  4.28E-011 Pa (3.21E-013 mm Hg)
  Log Koa (Koawin est  ): 18.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.01E+004 
       Octanol/air (Koa) model:  3.44E+005 
   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 = 297.6801 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.870 Min
   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    :  1.131E+005
      Log Koc:  5.053 

 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 = 2.694 (BCF = 493.9)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.912E+012  hours   (1.213E+011 days)
    Half-Life from Model Lake : 3.176E+013  hours   (1.324E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.00152         0.228        1000       
   Water     5.15            4.32e+003    1000       
   Soil      88.6            8.64e+003    1000       
   Sediment  6.29            3.89e+004    0          
     Persistence Time: 5.57e+003 hr




                    

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