ChemSpider 2D Image | N-{2-[(3-Hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoyl}glycine | C22H29NO6

N-{2-[(3-Hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoyl}glycine

  • Molecular FormulaC22H29NO6
  • Average mass403.469 Da
  • Monoisotopic mass403.199493 Da
  • ChemSpider ID2711937

More details:

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

Glycine, N-[2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-1-oxopropyl]- [ACD/Index Name]
N-{2-[(3-Hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoyl}glycin [German] [ACD/IUPAC Name]
N-{2-[(3-Hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoyl}glycine [ACD/IUPAC Name]
N-{2-[(3-Hexyl-4,8-diméthyl-2-oxo-2H-chromén-7-yl)oxy]propanoyl}glycine [French] [ACD/IUPAC Name]
[2-(3-Hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yloxy)-propionylamino]-acetic acid
2-({2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoyl}amino)acetic acid
2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]acetic acid
2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yloxy)propanoylamino]acetic acid
859138-13-9 [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: 650.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 100.8±3.0 kJ/mol
    Flash Point: 347.3±31.5 °C
    Index of Refraction: 1.538
    Molar Refractivity: 107.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.56
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 4.30
    ACD/KOC (pH 5.5): 19.82
    ACD/LogD (pH 7.4): 0.71
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.25
    Polar Surface Area: 102 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 343.9±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-014  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  0.2604
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.769 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 :   2.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.013E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -13.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3075
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9235  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3632  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6635
   Biowin6 (MITI Non-Linear Model):   0.4378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3241
 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):  3.11E-009 Pa (2.33E-011 mm Hg)
  Log Koa (Koawin est  ): 17.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  966 
       Octanol/air (Koa) model:  1.54E+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 =  89.3340 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.437 Hrs
   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    :  1991
      Log Koc:  3.299 

 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: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.496E+011  hours   (2.29E+010 days)
    Half-Life from Model Lake : 5.995E+012  hours   (2.498E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.00222         0.28         1000       
   Water     14.5            360          1000       
   Soil      76              720          1000       
   Sediment  9.44            3.24e+003    0          
     Persistence Time: 810 hr

    Click to predict properties on the Chemicalize site


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