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ChemSpider 2D Image | 8-Methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl N-{[(2-methyl-2-propanyl)oxy]carbonyl}glycinate | C22H23NO7

8-Methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl N-{[(2-methyl-2-propanyl)oxy]carbonyl}glycinate

  • Molecular FormulaC22H23NO7
  • Average mass413.421 Da
  • Monoisotopic mass413.147461 Da
  • ChemSpider ID1383198

More details:

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

8-Methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl N-{[(2-methyl-2-propanyl)oxy]carbonyl}glycinate [ACD/IUPAC Name]
8-Methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}glycinat [German] [ACD/IUPAC Name]
Glycine, N-[(1,1-dimethylethoxy)carbonyl]-, 8-methoxy-4-methyl-6-oxo-6H-dibenzo[b,d]pyran-3-yl ester [ACD/Index Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}glycinate de 8-méthoxy-4-méthyl-6-oxo-6H-benzo[c]chromén-3-yle [French] [ACD/IUPAC Name]
(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
858742-25-3 [RN]
8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 2-((tert-butoxycarbonyl)amino)acetate
8-METHOXY-4-METHYL-6-OXO-6H-BENZO[C]CHROMEN-3-YL 2-{[(TERT-BUTOXY)CARBONYL]AMINO}ACETATE
8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl N-(tert-butoxycarbonyl)glycinate
8-METHOXY-4-METHYL-6-OXOBENZO[C]CHROMEN-3-YL 2-[(TERT-BUTOXYCARBONYL)AMINO]ACETATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02091869 [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: 605.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.0±3.0 kJ/mol
    Flash Point: 320.0±31.5 °C
    Index of Refraction: 1.569
    Molar Refractivity: 106.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 4.51
    ACD/BCF (pH 5.5): 1579.15
    ACD/KOC (pH 5.5): 6776.86
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1578.17
    ACD/KOC (pH 7.4): 6772.63
    Polar Surface Area: 100 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 326.4±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-011  (Modified Grain method)
    Subcooled liquid VP: 4.3E-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):  0.119
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6407 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.870E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -11.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9813
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1742  (months      )
   Biowin4 (Primary Survey Model) :   3.7580  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5226
   Biowin6 (MITI Non-Linear Model):   0.2766
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1176
 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):  5.73E-007 Pa (4.3E-009 mm Hg)
  Log Koa (Koawin est  ): 14.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.23 
       Octanol/air (Koa) model:  182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5852 E-12 cm3/molecule-sec
      Half-Life =     0.608 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.299 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5045
      Log Koc:  3.703 

 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 = 2.201 (BCF = 158.7)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.136E+009  hours   (2.557E+008 days)
    Half-Life from Model Lake : 6.694E+010  hours   (2.789E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.000269        14.6         1000       
   Water     8.79            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.49            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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