ChemSpider 2D Image | 6-Chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl N-[(benzyloxy)carbonyl]glycinate | C21H18ClNO6

6-Chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl N-[(benzyloxy)carbonyl]glycinate

  • Molecular FormulaC21H18ClNO6
  • Average mass415.824 Da
  • Monoisotopic mass415.082275 Da
  • ChemSpider ID1444863

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

6-Chlor-3,4-dimethyl-2-oxo-2H-chromen-7-yl-N-[(benzyloxy)carbonyl]glycinat [German] [ACD/IUPAC Name]
6-Chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl N-[(benzyloxy)carbonyl]glycinate [ACD/IUPAC Name]
Glycine, N-[(phenylmethoxy)carbonyl]-, 6-chloro-3,4-dimethyl-2-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]
N-[(Benzyloxy)carbonyl]glycinate de 6-chloro-3,4-diméthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)acetate
6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl 2-(((benzyloxy)carbonyl)amino)acetate
6-chloro-3,4-dimethyl-2-oxochromen-7-yl 2-[(phenylmethoxy)carbonylamino]acetate
843620-35-9 [RN]
AC1LY4E4
AGN-PC-0K9TA4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02234000 [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: 624.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.5±3.0 kJ/mol
    Flash Point: 331.4±31.5 °C
    Index of Refraction: 1.593
    Molar Refractivity: 104.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.97
    ACD/LogD (pH 5.5): 4.41
    ACD/BCF (pH 5.5): 1330.27
    ACD/KOC (pH 5.5): 5993.96
    ACD/LogD (pH 7.4): 4.41
    ACD/BCF (pH 7.4): 1329.06
    ACD/KOC (pH 7.4): 5988.52
    Polar Surface Area: 91 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 308.7±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-011  (Modified Grain method)
    Subcooled liquid VP: 6.04E-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):  0.2147
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2304 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.687E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -10.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9231
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3294  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7389  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1773
   Biowin6 (MITI Non-Linear Model):   0.0391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1872
 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):  8.05E-007 Pa (6.04E-009 mm Hg)
  Log Koa (Koawin est  ): 15.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.73 
       Octanol/air (Koa) model:  1.17E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.6675 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.392 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.655E+004
      Log Koc:  4.219 

 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 = 2.957 (BCF = 905.5)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.131E+009  hours   (1.721E+008 days)
    Half-Life from Model Lake : 4.507E+010  hours   (1.878E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.000371        0.291        1000       
   Water     9.37            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  12.4            8.1e+003     0          
     Persistence Time: 2.04e+003 hr

    Click to predict properties on the Chemicalize site


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