ChemSpider 2D Image | N-{[(4-Butyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}norleucine | C21H27NO6

N-{[(4-Butyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}norleucine

  • Molecular FormulaC21H27NO6
  • Average mass389.442 Da
  • Monoisotopic mass389.183838 Da
  • ChemSpider ID2710762

More details:

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

N-{[(4-Butyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}norleucin [German] [ACD/IUPAC Name]
N-{[(4-Butyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}norleucine [ACD/IUPAC Name]
N-{2-[(4-Butyl-2-oxo-2H-chromén-7-yl)oxy]acétyl}norleucine [French] [ACD/IUPAC Name]
Norleucine, N-[2-[(4-butyl-2-oxo-2H-1-benzopyran-7-yl)oxy]acetyl]- [ACD/Index Name]
1009724-16-6 [RN]
2-({2-[(4-butyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}amino)hexanoic acid
2-[[2-(4-butyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoic acid
2-[2-(4-Butyl-2-oxo-2H-chromen-7-yloxy)-acetylamino]-hexanoic acid
2-[2-(4-butyl-2-oxochromen-7-yloxy)acetylamino]hexanoic acid
2-{2-[(4-BUTYL-2-OXO-2H-CHROMEN-7-YL)OXY]ACETAMIDO}HEXANOIC ACID
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 653.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.2±3.0 kJ/mol
    Flash Point: 349.0±31.5 °C
    Index of Refraction: 1.542
    Molar Refractivity: 102.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.04
    ACD/LogD (pH 5.5): 1.23
    ACD/BCF (pH 5.5): 1.38
    ACD/KOC (pH 5.5): 9.44
    ACD/LogD (pH 7.4): -0.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 102 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 326.2±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-013  (Modified Grain method)
    Subcooled liquid VP: 4.42E-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):  1.042
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.311E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -13.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3679
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3277  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.7211  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7272
   Biowin6 (MITI Non-Linear Model):   0.6002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3335
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.89E-009 Pa (4.42E-011 mm Hg)
  Log Koa (Koawin est  ): 17.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  509 
       Octanol/air (Koa) model:  5.06E+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 =  76.9165 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.669 Hrs
   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    :  1351
      Log Koc:  3.131 

 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: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.045E+011  hours   (2.936E+010 days)
    Half-Life from Model Lake : 7.686E+012  hours   (3.202E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.00172         1.26         1000       
   Water     17.8            208          1000       
   Soil      80.2            416          1000       
   Sediment  1.96            1.87e+003    0          
     Persistence Time: 471 hr

    Click to predict properties on the Chemicalize site


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