ChemSpider 2D Image | N-(3-Butoxypropyl)-2-[(7-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-9-yl)oxy]acetamide | C22H29NO5

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

  • Molecular FormulaC22H29NO5
  • Average mass387.469 Da
  • Monoisotopic mass387.204559 Da
  • ChemSpider ID1515883

More details:

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

Acetamide, N-(3-butoxypropyl)-2-[(1,2,3,4-tetrahydro-7-methyl-4-oxobenzo[b]cyclopenta[d]pyran-9-yl)oxy]- [ACD/Index Name]
N-(3-Butoxypropyl)-2-[(7-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-9-yl)oxy]acetamid [German] [ACD/IUPAC Name]
N-(3-Butoxypropyl)-2-[(7-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-9-yl)oxy]acetamide [ACD/IUPAC Name]
N-(3-Butoxypropyl)-2-[(7-méthyl-4-oxo-1,2,3,4-tétrahydrocyclopenta[c]chromén-9-yl)oxy]acétamide [French] [ACD/IUPAC Name]
587013-95-4 [RN]
N-(3-butoxypropyl)-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

ZINC02398442 [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: 627.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.8±3.0 kJ/mol
    Flash Point: 333.1±31.5 °C
    Index of Refraction: 1.560
    Molar Refractivity: 105.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.17
    ACD/LogD (pH 5.5): 3.95
    ACD/BCF (pH 5.5): 593.46
    ACD/KOC (pH 5.5): 3363.52
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 593.46
    ACD/KOC (pH 7.4): 3363.52
    Polar Surface Area: 74 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 48.8±5.0 dyne/cm
    Molar Volume: 325.4±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-012  (Modified Grain method)
    Subcooled liquid VP: 3.79E-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):  1.64
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6671 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.43E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.632E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -11.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8951
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5856  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9910  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6899
   Biowin6 (MITI Non-Linear Model):   0.5424
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7772
 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):  5.05E-008 Pa (3.79E-010 mm Hg)
  Log Koa (Koawin est  ): 15.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  59.4 
       Octanol/air (Koa) model:  671 
   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 = 204.8002 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3342
      Log Koc:  3.524 

 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 = 2.319 (BCF = 208.5)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.43E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.551E+010  hours   (6.463E+008 days)
    Half-Life from Model Lake : 1.692E+011  hours   (7.051E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.000731        0.0253       1000       
   Water     15.1            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  2.96            8.1e+003     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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