ChemSpider 2D Image | 2-[(8-Hexyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]-N-(2-isopropyl-6-methylphenyl)acetamide | C30H37NO4

2-[(8-Hexyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]-N-(2-isopropyl-6-methylphenyl)acetamide

  • Molecular FormulaC30H37NO4
  • Average mass475.619 Da
  • Monoisotopic mass475.272247 Da
  • ChemSpider ID1756611

More details:

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

2-[(8-Hexyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]-N-(2-isopropyl-6-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(8-Hexyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]-N-(2-isopropyl-6-methylphenyl)acetamide [ACD/IUPAC Name]
2-[(8-Hexyl-4-oxo-1,2,3,4-tétrahydrocyclopenta[c]chromén-7-yl)oxy]-N-(2-isopropyl-6-méthylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(8-hexyl-1,2,3,4-tetrahydro-4-oxobenzo[b]cyclopenta[d]pyran-7-yl)oxy]-N-[2-methyl-6-(1-methylethyl)phenyl]- [ACD/Index Name]
2-(8-hexyl-4-oxo(1,2,3-trihydrocyclopenta[2,1-c]chromen-7-yloxy))-N-[6-methyl-2-(methylethyl)phenyl]acetamide
2-(8-Hexyl-4-oxo-1,2,3,4-tetrahydro-cyclopenta[c]chromen-7-yloxy)-N-(2-isopropyl-6-methyl-phenyl)-acetamide
2-[(8-hexyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]-N-[2-methyl-6-(propan-2-yl)phenyl]acetamide
2-[(8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
380495-56-7 [RN]
MFCD03156620

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

ZINC03233809 [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: 664.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.7±3.0 kJ/mol
    Flash Point: 355.5±31.5 °C
    Index of Refraction: 1.586
    Molar Refractivity: 137.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 8.35
    ACD/LogD (pH 5.5): 7.65
    ACD/BCF (pH 5.5): 386240.50
    ACD/KOC (pH 5.5): 347239.34
    ACD/LogD (pH 7.4): 7.65
    ACD/BCF (pH 7.4): 386291.38
    ACD/KOC (pH 7.4): 347285.09
    Polar Surface Area: 65 Å2
    Polarizability: 54.5±0.5 10-24cm3
    Surface Tension: 49.7±5.0 dyne/cm
    Molar Volume: 409.9±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) =  7.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-015  (Modified Grain method)
    Subcooled liquid VP: 1.83E-012 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):  0.0005294
       log Kow used: 7.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2813e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.636E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.36  (KowWin est)
  Log Kaw used:  -9.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3098
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2498  (months      )
   Biowin4 (Primary Survey Model) :   3.7365  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2873
   Biowin6 (MITI Non-Linear Model):   0.0698
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2205
 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):  2.44E-010 Pa (1.83E-012 mm Hg)
  Log Koa (Koawin est  ): 17.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E+004 
       Octanol/air (Koa) model:  4.02E+004 
   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 = 169.4816 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.757 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    :  7.648E+005
      Log Koc:  5.884 

 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 = 4.314 (BCF = 2.063e+004)
       log Kow used: 7.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.734E+008  hours   (1.556E+007 days)
    Half-Life from Model Lake : 4.073E+009  hours   (1.697E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.000264        0.0254       1000       
   Water     1.48            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.5            1.3e+004     0          
     Persistence Time: 4.62e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement