ChemSpider 2D Image | N~2~-{[(2,2-Dimethyl-6-oxo-3,4,6,7,8,9-hexahydro-2H-cyclopenta[c]pyrano[2,3-h]chromen-10-yl)oxy]acetyl}-N-isobutyl-L-valinamide | C28H38N2O6


  • Molecular FormulaC28H38N2O6
  • Average mass498.611 Da
  • Monoisotopic mass498.272980 Da
  • ChemSpider ID17472127
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Butanamide, 2-[[2-[(3,4,6,7,8,9-hexahydro-2,2-dimethyl-6-oxo-2H-cyclopenta[d]benzo[1,2-b:5,6-b']dipyran-10-yl)oxy]acetyl]amino]-3-methyl-N-(2-methylpropyl)-, (2S)- [ACD/Index Name]
N2-{[(2,2-Dimethyl-6-oxo-3,4,6,7,8,9-hexahydro-2H-cyclopenta[c]pyrano[2,3-h]chromen-10-yl)oxy]acetyl}-N-isobutyl-L-valinamid [German] [ACD/IUPAC Name]
N2-{[(2,2-Dimethyl-6-oxo-3,4,6,7,8,9-hexahydro-2H-cyclopenta[c]pyrano[2,3-h]chromen-10-yl)oxy]acetyl}-N-isobutyl-L-valinamide [ACD/IUPAC Name]
N2-{2-[(2,2-Diméthyl-6-oxo-3,4,6,7,8,9-hexahydro-2H-cyclopenta[c]pyrano[2,3-h]chromén-10-yl)oxy]acétyl}-N-isobutyl-L-valinamide [French] [ACD/IUPAC Name]
956933-74-7 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 762.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 111.1±3.0 kJ/mol
    Flash Point: 415.1±32.9 °C
    Index of Refraction: 1.572
    Molar Refractivity: 134.7±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.74
    ACD/LogD (pH 5.5): 4.74
    ACD/BCF (pH 5.5): 2345.17
    ACD/KOC (pH 5.5): 8994.29
    ACD/LogD (pH 7.4): 4.74
    ACD/BCF (pH 7.4): 2345.15
    ACD/KOC (pH 7.4): 8994.22
    Polar Surface Area: 103 Å2
    Polarizability: 53.4±0.5 10-24cm3
    Surface Tension: 50.8±5.0 dyne/cm
    Molar Volume: 409.4±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) =  5.80
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  717.13  (Adapted Stein & Brown method)
        Melting Pt (deg C):  314.03  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.27E-017  (Modified Grain method)
        Subcooled liquid VP: 5.79E-014 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):  0.008122
           log Kow used: 5.80 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.3221 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.42E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.641E-015 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.80  (KowWin est)
      Log Kaw used:  -12.654  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.454
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2392
       Biowin2 (Non-Linear Model)     :   0.9998
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7259  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.7004  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2645
       Biowin6 (MITI Non-Linear Model):   0.0479
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.7263
     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):  7.72E-012 Pa (5.79E-014 mm Hg)
      Log Koa (Koawin est  ): 18.454
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.89E+005 
           Octanol/air (Koa) model:  6.98E+005 
       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 = 284.9386 E-12 cm3/molecule-sec
          Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    27.027 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
          Half-Life =     0.013 Days (at 7E11 mol/cm3)
          Half-Life =     18.599 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    :  1.505E+005
          Log Koc:  5.177 
     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 = 3.767 (BCF = 5846)
           log Kow used: 5.80 (estimated)
     Volatilization from Water:
        Henry LC:  5.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.412E+011  hours   (1.005E+010 days)
        Half-Life from Model Lake : 2.631E+012  hours   (1.096E+011 days)
     Removal In Wastewater Treatment:
        Total removal:              91.08  percent
        Total biodegradation:        0.76  percent
        Total sludge adsorption:    90.32  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       0.00133         0.231        1000       
       Water     1.99            4.32e+003    1000       
       Soil      51.2            8.64e+003    1000       
       Sediment  46.8            3.89e+004    0          
         Persistence Time: 8.2e+003 hr

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