ChemSpider 2D Image | N-[(7-Hydroxy-4-methyl-2-oxo-2H-chromen-6-yl)methyl]-N-methylglycine | C14H15NO5

N-[(7-Hydroxy-4-methyl-2-oxo-2H-chromen-6-yl)methyl]-N-methylglycine

  • Molecular FormulaC14H15NO5
  • Average mass277.273 Da
  • Monoisotopic mass277.095032 Da
  • ChemSpider ID4531733

More details:






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

279-666-1 [EINECS]
81028-96-8 [RN]
Glycine, N-[(7-hydroxy-4-methyl-2-oxo-2H-1-benzopyran-6-yl)methyl]-N-methyl- [ACD/Index Name]
N-[(7-Hydroxy-4-methyl-2-oxo-2H-1-benzopyran-6-yl)methyl]-N-methylglycine
N-[(7-Hydroxy-4-methyl-2-oxo-2H-chromen-6-yl)methyl]-N-methylglycin [German] [ACD/IUPAC Name]
N-[(7-Hydroxy-4-methyl-2-oxo-2H-chromen-6-yl)methyl]-N-methylglycine [ACD/IUPAC Name]
N-[(7-Hydroxy-4-méthyl-2-oxo-2H-chromén-6-yl)méthyl]-N-méthylglycine [French] [ACD/IUPAC Name]
(((7-hydroxy-4-methyl-2-oxo-2H-chromen-6-yl)methyl)(methyl)amino)acetic acid
2-[(7-hydroxy-4-methyl-2-oxochromen-6-yl)methyl-methylazaniumyl]acetate
2-{[(7-hydroxy-4-methyl-2-oxochromen-6-yl)methyl]methylamino}acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00014764 [DBID]
NCI60_002852 [DBID]
NCIStruc1_000901 [DBID]
NCIStruc2_000824 [DBID]
NSC328200 [DBID]
NSC-328200 [DBID]
ZINC03889360 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 513.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.7±3.0 kJ/mol
    Flash Point: 264.5±30.1 °C
    Index of Refraction: 1.617
    Molar Refractivity: 70.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.01
    ACD/LogD (pH 5.5): -1.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.37
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 87 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 61.8±3.0 dyne/cm
    Molar Volume: 201.2±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) =  -1.44
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  505.64  (Adapted Stein & Brown method)
        Melting Pt (deg C):  307.78  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.69E-012  (Modified Grain method)
        Subcooled liquid VP: 2.5E-009 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):  9054
           log Kow used: -1.44 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8823.9 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates-acid
           Aliphatic Amines-acid
           Phenols-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.20E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.810E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.44  (KowWin est)
      Log Kaw used:  -14.425  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.985
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7730
       Biowin2 (Non-Linear Model)     :   0.9227
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8928  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8139  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4087
       Biowin6 (MITI Non-Linear Model):   0.1629
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2043
     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):  3.33E-007 Pa (2.5E-009 mm Hg)
      Log Koa (Koawin est  ): 12.985
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9 
           Octanol/air (Koa) model:  2.37 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.997 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  0.995 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 153.0462 E-12 cm3/molecule-sec
          Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.839 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
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  147.7
          Log Koc:  2.169 
    
     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: -1.44 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.2E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  1.06E+013  hours   (4.415E+011 days)
        Half-Life from Model Lake : 1.156E+014  hours   (4.817E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  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       1.85e-006       0.915        1000       
       Water     39              360          1000       
       Soil      60.9            720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
    
    
                        

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