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Search term: MF = 'C_{17}H_{19}NO_{6}'
ChemSpider 2D Image | N-{[(3,4,8-Trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-beta-alanine | C17H19NO6

N-{[(3,4,8-Trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-β-alanine

  • Molecular FormulaC17H19NO6
  • Average mass333.336 Da
  • Monoisotopic mass333.121246 Da
  • ChemSpider ID1408503

More details:

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

N-{[(3,4,8-Trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-β-alanin [German] [ACD/IUPAC Name]
N-{[(3,4,8-Trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-β-alanine [ACD/IUPAC Name]
N-{2-[(3,4,8-Triméthyl-2-oxo-2H-chromén-7-yl)oxy]acétyl}-β-alanine [French] [ACD/IUPAC Name]
β-Alanine, N-[2-[(3,4,8-trimethyl-2-oxo-2H-1-benzopyran-7-yl)oxy]acetyl]- [ACD/Index Name]
3-[[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid
3-[2-(3,4,8-trimethyl-2-oxochromen-7-yloxy)acetylamino]propanoic acid
3-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid
858750-67-1 [RN]
AC1LXCDN
AGN-PC-0K97Q8
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 639.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.2±3.0 kJ/mol
    Flash Point: 340.5±31.5 °C
    Index of Refraction: 1.563
    Molar Refractivity: 84.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 0.58
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.61
    ACD/LogD (pH 7.4): -1.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 102 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 259.9±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-012  (Modified Grain method)
    Subcooled liquid VP: 4.98E-010 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):  172
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3048.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.304E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -14.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2324
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7802  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1954  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7742
   Biowin6 (MITI Non-Linear Model):   0.6380
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1610
 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):  6.64E-008 Pa (4.98E-010 mm Hg)
  Log Koa (Koawin est  ): 16.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.2 
       Octanol/air (Koa) model:  2.01E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.3328 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.598 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    :  99.35
      Log Koc:  1.997 

 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: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.111E+013  hours   (1.713E+012 days)
    Half-Life from Model Lake : 4.485E+014  hours   (1.869E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       1.48e-006       0.283        1000       
   Water     23.5            360          1000       
   Soil      76.4            720          1000       
   Sediment  0.0778          3.24e+003    0          
     Persistence Time: 703 hr

    Click to predict properties on the Chemicalize site


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