ChemSpider 2D Image | N-{[(4,8,8-Trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}norleucine | C23H29NO7

N-{[(4,8,8-Trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}norleucine

  • Molecular FormulaC23H29NO7
  • Average mass431.479 Da
  • Monoisotopic mass431.194397 Da
  • ChemSpider ID17471279

More details:

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

N-{[(4,8,8-Trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}norleucin [German] [ACD/IUPAC Name]
N-{[(4,8,8-Trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}norleucine [ACD/IUPAC Name]
N-{2-[(4,8,8-Triméthyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromén-5-yl)oxy]acétyl}norleucine [French] [ACD/IUPAC Name]
Norleucine, N-[2-[(9,10-dihydro-4,8,8-trimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-5-yl)oxy]acetyl]- [ACD/Index Name]
2-(2-((4,8,8-trimethyl-2-oxo-2,8,9,10-tetrahydropyrano[2,3-f]chromen-5-yl)oxy)acetamido)hexanoic acid
2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]hexanoic acid
2-[2-(4,8,8-Trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yloxy)-acetylamino]-hexanoic acid
2-[2-(4,8,8-trimethyl-2-oxopyrano[6,5-f]chroman-5-yloxy)acetylamino]hexanoic acid
888027-37-0 [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: 700.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 107.6±3.0 kJ/mol
    Flash Point: 377.2±32.9 °C
    Index of Refraction: 1.548
    Molar Refractivity: 111.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.13
    ACD/LogD (pH 5.5): 1.67
    ACD/BCF (pH 5.5): 2.95
    ACD/KOC (pH 5.5): 16.09
    ACD/LogD (pH 7.4): 0.39
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 111 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 351.9±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.26E-015  (Modified Grain method)
    Subcooled liquid VP: 5.36E-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):  0.2574
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2088 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.822E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -14.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2421
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5914  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2465  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6651
   Biowin6 (MITI Non-Linear Model):   0.3862
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4600
 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):  7.15E-010 Pa (5.36E-012 mm Hg)
  Log Koa (Koawin est  ): 19.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.2E+003 
       Octanol/air (Koa) model:  4.42E+006 
   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 = 258.4455 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.798 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  1286
      Log Koc:  3.109 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.577E+013  hours   (1.074E+012 days)
    Half-Life from Model Lake : 2.811E+014  hours   (1.171E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.000106        0.665        1000       
   Water     9.92            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  8.15            8.1e+003     0          
     Persistence Time: 2e+003 hr

    Click to predict properties on the Chemicalize site


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