ChemSpider 2D Image | 4-Methyl-2-oxo-2H-chromen-7-yl N-[(benzyloxy)carbonyl]glycinate | C20H17NO6

4-Methyl-2-oxo-2H-chromen-7-yl N-[(benzyloxy)carbonyl]glycinate

  • Molecular FormulaC20H17NO6
  • Average mass367.352 Da
  • Monoisotopic mass367.105591 Da
  • ChemSpider ID1403474

More details:

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

4-Methyl-2-oxo-2H-chromen-7-yl N-[(benzyloxy)carbonyl]glycinate [ACD/IUPAC Name]
4-Methyl-2-oxo-2H-chromen-7-yl-N-[(benzyloxy)carbonyl]glycinat [German] [ACD/IUPAC Name]
Glycine, N-[(phenylmethoxy)carbonyl]-, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]
N-[(Benzyloxy)carbonyl]glycinate de 4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
37006-72-7 [RN]
4-methyl-2-oxo-2H-chromen-7-yl 2-(((benzyloxy)carbonyl)amino)acetate
4-methyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}acetate
4-methyl-2-oxochromen-7-yl 2-[(phenylmethoxy)carbonylamino]acetate
4-METHYL-2-OXOCHROMEN-7-YL 2-{[(BENZYLOXY)CARBONYL]AMINO}ACETATE
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

ZINC02132909 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 595.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 313.7±30.1 °C
    Index of Refraction: 1.597
    Molar Refractivity: 94.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 211.13
    ACD/KOC (pH 5.5): 1605.13
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 210.98
    ACD/KOC (pH 7.4): 1604.01
    Polar Surface Area: 91 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 278.7±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86E-010  (Modified Grain method)
    Subcooled liquid VP: 3.35E-008 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):  4.453
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.204 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.361E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -10.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1286
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6431  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9742  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3293
   Biowin6 (MITI Non-Linear Model):   0.1893
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5001
 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):  4.47E-006 Pa (3.35E-008 mm Hg)
  Log Koa (Koawin est  ): 14.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.672 
       Octanol/air (Koa) model:  87.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.7007 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.748 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): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5930
      Log Koc:  3.773 

 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 = 2.039 (BCF = 109.4)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.507E+009  hours   (1.878E+008 days)
    Half-Life from Model Lake : 4.916E+010  hours   (2.049E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       6.42e-005       1.47         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.962           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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