ChemSpider 2D Image | N-{[(4-Methyl-6-oxo-6H-benzo[c]chromen-3-yl)oxy]acetyl}-L-alloisoleucine | C22H23NO6

N-{[(4-Methyl-6-oxo-6H-benzo[c]chromen-3-yl)oxy]acetyl}-L-alloisoleucine

  • Molecular FormulaC22H23NO6
  • Average mass397.421 Da
  • Monoisotopic mass397.152527 Da
  • ChemSpider ID1396645

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

L-Alloisoleucine, N-[2-[(4-methyl-6-oxo-6H-dibenzo[b,d]pyran-3-yl)oxy]acetyl]- [ACD/Index Name]
N-{[(4-Methyl-6-oxo-6H-benzo[c]chromen-3-yl)oxy]acetyl}-L-alloisoleucin [German] [ACD/IUPAC Name]
N-{[(4-Methyl-6-oxo-6H-benzo[c]chromen-3-yl)oxy]acetyl}-L-alloisoleucine [ACD/IUPAC Name]
N-{2-[(4-Méthyl-6-oxo-6H-benzo[c]chromén-3-yl)oxy]acétyl}-L-alloisoleucine [French] [ACD/IUPAC Name]
(2S,3R)-3-methyl-2-(2-((4-methyl-6-oxo-6H-benzo[c]chromen-3-yl)oxy)acetamido)pentanoic acid
(2S,3R)-3-methyl-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]pentanoic acid
956044-04-5 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 673.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.9±3.0 kJ/mol
    Flash Point: 361.1±31.5 °C
    Index of Refraction: 1.588
    Molar Refractivity: 104.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.43
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 5.06
    ACD/KOC (pH 5.5): 24.13
    ACD/LogD (pH 7.4): 0.67
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.22
    Polar Surface Area: 102 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 310.8±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-014  (Modified Grain method)
    Subcooled liquid VP: 2.27E-011 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):  5.527
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1554.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.541E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -12.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6680
   Biowin2 (Non-Linear Model)     :   0.7941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7628  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0846  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2268
   Biowin6 (MITI Non-Linear Model):   0.0345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6776
 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):  3.03E-009 Pa (2.27E-011 mm Hg)
  Log Koa (Koawin est  ): 15.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  991 
       Octanol/air (Koa) model:  1.72E+003 
   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 = 347.5361 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.159 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    28.425001 E-17 cm3/molecule-sec
      Half-Life =     0.040 Days (at 7E11 mol/cm3)
      Half-Life =     58.056 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    :  315.8
      Log Koc:  2.499 

 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: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.968E+011  hours   (8.201E+009 days)
    Half-Life from Model Lake : 2.147E+012  hours   (8.947E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.00645         0.419        1000       
   Water     17.7            360          1000       
   Soil      81.8            720          1000       
   Sediment  0.46            3.24e+003    0          
     Persistence Time: 707 hr

    Click to predict properties on the Chemicalize site


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