ChemSpider 2D Image | N-Butyl-2-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-3-yl)acetamide | C22H29NO5

N-Butyl-2-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-3-yl)acetamide

  • Molecular FormulaC22H29NO5
  • Average mass387.469 Da
  • Monoisotopic mass387.204559 Da
  • ChemSpider ID21360931

More details:

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

2H,8H-Benzo[1,2-b:3,4-b']dipyran-3-acetamide, N-butyl-9,10-dihydro-5-methoxy-4,8,8-trimethyl-2-oxo- [ACD/Index Name]
N-Butyl-2-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-3-yl)acetamid [German] [ACD/IUPAC Name]
N-Butyl-2-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-3-yl)acetamide [ACD/IUPAC Name]
N-Butyl-2-(5-méthoxy-4,8,8-triméthyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromén-3-yl)acétamide [French] [ACD/IUPAC Name]
1014039-67-8 [RN]
N-butyl-2-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-3-yl)acetamide

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 599.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 316.3±30.1 °C
    Index of Refraction: 1.529
    Molar Refractivity: 105.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.74
    ACD/LogD (pH 5.5): 4.84
    ACD/BCF (pH 5.5): 2786.84
    ACD/KOC (pH 5.5): 10176.70
    ACD/LogD (pH 7.4): 4.84
    ACD/BCF (pH 7.4): 2786.84
    ACD/KOC (pH 7.4): 10176.70
    Polar Surface Area: 74 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 38.6±3.0 dyne/cm
    Molar Volume: 342.9±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-012  (Modified Grain method)
    Subcooled liquid VP: 5.33E-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):  0.5141
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.87892 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.251E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -11.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1904
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3240  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9244  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6598
   Biowin6 (MITI Non-Linear Model):   0.4411
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4870
 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):  7.11E-008 Pa (5.33E-010 mm Hg)
  Log Koa (Koawin est  ): 16.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.2 
       Octanol/air (Koa) model:  3.66E+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 = 259.2271 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.708 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 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    :  8536
      Log Koc:  3.931 

 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 = 2.773 (BCF = 593.5)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.175E+010  hours   (9.06E+008 days)
    Half-Life from Model Lake : 2.372E+011  hours   (9.884E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.000842        0.144        1000       
   Water     10.7            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  8.24            8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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