ChemSpider 2D Image | N-Butyl-2-[(7-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-9-yl)oxy]acetamide | C19H23NO4

N-Butyl-2-[(7-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-9-yl)oxy]acetamide

  • Molecular FormulaC19H23NO4
  • Average mass329.390 Da
  • Monoisotopic mass329.162720 Da
  • ChemSpider ID1509908

More details:

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

Acetamide, N-butyl-2-[(1,2,3,4-tetrahydro-7-methyl-4-oxobenzo[b]cyclopenta[d]pyran-9-yl)oxy]- [ACD/Index Name]
N-Butyl-2-[(7-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-9-yl)oxy]acetamid [German] [ACD/IUPAC Name]
N-Butyl-2-[(7-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-9-yl)oxy]acetamide [ACD/IUPAC Name]
N-Butyl-2-[(7-méthyl-4-oxo-1,2,3,4-tétrahydrocyclopenta[c]chromén-9-yl)oxy]acétamide [French] [ACD/IUPAC Name]
575460-73-0 [RN]
N-butyl-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetamide

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

ZINC02376710 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 599.2±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: 316.2±30.1 °C
    Index of Refraction: 1.576
    Molar Refractivity: 89.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.83
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 221.14
    ACD/KOC (pH 5.5): 1659.28
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 221.14
    ACD/KOC (pH 7.4): 1659.28
    Polar Surface Area: 65 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 49.8±5.0 dyne/cm
    Molar Volume: 270.9±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-011  (Modified Grain method)
    Subcooled liquid VP: 6.07E-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):  5.653
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.381E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -9.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2701
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7226  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0845  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7129
   Biowin6 (MITI Non-Linear Model):   0.6605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5979
 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):  8.09E-007 Pa (6.07E-009 mm Hg)
  Log Koa (Koawin est  ): 13.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71 
       Octanol/air (Koa) model:  8.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.1559 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.697 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5307
      Log Koc:  3.725 

 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 = 2.152 (BCF = 142)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.952E+008  hours   (1.23E+007 days)
    Half-Life from Model Lake :  3.22E+009  hours   (1.342E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.000952        0.0254       1000       
   Water     16.7            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  1.94            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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