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

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

  • Molecular FormulaC21H18ClNO6
  • Average mass415.824 Da
  • Monoisotopic mass415.082275 Da
  • ChemSpider ID3756459

More details:






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

6-Chlor-4-ethyl-2-oxo-2H-chromen-7-yl-N-[(benzyloxy)carbonyl]glycinat [German] [ACD/IUPAC Name]
6-Chloro-4-ethyl-2-oxo-2H-chromen-7-yl N-[(benzyloxy)carbonyl]glycinate [ACD/IUPAC Name]
Glycine, N-[(phenylmethoxy)carbonyl]-, 6-chloro-4-ethyl-2-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]
N-[(Benzyloxy)carbonyl]glycinate de 6-chloro-4-éthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)acetate
6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl 2-(((benzyloxy)carbonyl)amino)acetate
6-chloro-4-ethyl-2-oxochromen-7-yl 2-[(phenylmethoxy)carbonylamino]acetate
840498-78-4 [RN]
Benzyloxycarbonylamino-acetic acid 6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl ester
C21H18ClNO6

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

ZINC05100800 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 628.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 333.9±31.5 °C
Index of Refraction: 1.593
Molar Refractivity: 104.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1388.87
ACD/KOC (pH 5.5): 6181.79
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1387.61
ACD/KOC (pH 7.4): 6176.17
Polar Surface Area: 91 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 308.3±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-011  (Modified Grain method)
    Subcooled liquid VP: 5.7E-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):  0.2398
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.74869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.506E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -10.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.689
      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)    :   0.2325
   Biowin6 (MITI Non-Linear Model):   0.0593
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2192
 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):  7.6E-007 Pa (5.7E-009 mm Hg)
  Log Koa (Koawin est  ): 15.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95 
       Octanol/air (Koa) model:  1.2E+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 =  46.4118 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.765 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.894E+004
      Log Koc:  4.277 

 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 = 2.914 (BCF = 819.6)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.873E+009  hours   (2.03E+008 days)
    Half-Life from Model Lake : 5.316E+010  hours   (2.215E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.000345        1.48         1000       
   Water     9.46            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  10.9            8.1e+003     0          
     Persistence Time: 2.05e+003 hr




                    

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