ChemSpider 2D Image | N-(3-Methylbutyl)-2-(4,8,8-trimethyl-2-oxo-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-3-yl)acetamide | C22H29NO4

N-(3-Methylbutyl)-2-(4,8,8-trimethyl-2-oxo-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-3-yl)acetamide

  • Molecular FormulaC22H29NO4
  • Average mass371.470 Da
  • Monoisotopic mass371.209656 Da
  • ChemSpider ID4054103

More details:

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

2H,6H-Benzo[1,2-b:5,4-b']dipyran-3-acetamide, 7,8-dihydro-4,8,8-trimethyl-N-(3-methylbutyl)-2-oxo- [ACD/Index Name]
N-(3-Methylbutyl)-2-(4,8,8-trimethyl-2-oxo-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-3-yl)acetamid [German] [ACD/IUPAC Name]
N-(3-Methylbutyl)-2-(4,8,8-trimethyl-2-oxo-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-3-yl)acetamide [ACD/IUPAC Name]
N-(3-Méthylbutyl)-2-(4,8,8-triméthyl-2-oxo-7,8-dihydro-2H,6H-pyrano[3,2-g]chromén-3-yl)acétamide [French] [ACD/IUPAC Name]
879775-69-6 [RN]
N-(3-methylbutyl)-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide

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

ZINC04089615 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 561.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 293.5±30.1 °C
    Index of Refraction: 1.530
    Molar Refractivity: 103.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.20
    ACD/LogD (pH 5.5): 4.93
    ACD/BCF (pH 5.5): 3306.77
    ACD/KOC (pH 5.5): 11502.29
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3306.77
    ACD/KOC (pH 7.4): 11502.29
    Polar Surface Area: 65 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 38.1±3.0 dyne/cm
    Molar Volume: 335.8±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-011  (Modified Grain method)
    Subcooled liquid VP: 3.94E-009 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):  2.244
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.679E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -10.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9572
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1169  (months      )
   Biowin4 (Primary Survey Model) :   3.5999  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4173
   Biowin6 (MITI Non-Linear Model):   0.1771
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6346
 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):  5.25E-007 Pa (3.94E-009 mm Hg)
  Log Koa (Koawin est  ): 14.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.71 
       Octanol/air (Koa) model:  30.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.0272 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.376 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.459E+004
      Log Koc:  4.391 

 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 = 2.279 (BCF = 190.3)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.687E+008  hours   (3.203E+007 days)
    Half-Life from Model Lake : 8.386E+009  hours   (3.494E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.00225         2.09         1000       
   Water     8.85            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  1.93            1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


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