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Search term: MF = 'C_{20}H_{23}NO_{6}'
ChemSpider 2D Image | 6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl N-(tert-butoxycarbonyl)glycinate | C20H23NO6

6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl N-(tert-butoxycarbonyl)glycinate

  • Molecular FormulaC20H23NO6
  • Average mass373.400 Da
  • Monoisotopic mass373.152527 Da
  • ChemSpider ID1270396

More details:

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

6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl N-(tert-butoxycarbonyl)glycinate
6-Oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl N-{[(2-methyl-2-propanyl)oxy]carbonyl}glycinate [ACD/IUPAC Name]
6-Oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}glycinat [German] [ACD/IUPAC Name]
Glycine, N-[(1,1-dimethylethoxy)carbonyl]-, 7,8,9,10-tetrahydro-6-oxo-6H-dibenzo[b,d]pyran-3-yl ester [ACD/Index Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}glycinate de 6-oxo-7,8,9,10-tétrahydro-6H-benzo[c]chromén-3-yle [French] [ACD/IUPAC Name]
(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
300733-54-4 [RN]
6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl 2-((tert-butoxycarbonyl)amino)acetate
6-oxo-7,8,9,10-tetrahydrobenzo[1,2-c]chromen-3-yl 2-[(tert-butoxy)carbonylamino]acetate
9-oxo-8-oxatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraen-5-yl 2-{[(tert-butoxy)carbonyl]amino}acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01750169 [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: 571.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.3±30.1 °C
    Index of Refraction: 1.575
    Molar Refractivity: 96.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 3.86
    ACD/BCF (pH 5.5): 501.53
    ACD/KOC (pH 5.5): 2981.78
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 501.32
    ACD/KOC (pH 7.4): 2980.49
    Polar Surface Area: 91 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 52.6±5.0 dyne/cm
    Molar Volume: 290.8±5.0 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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-009  (Modified Grain method)
    Subcooled liquid VP: 1.11E-007 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):  0.4974
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.588E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -9.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8137
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3956  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8071  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4671
   Biowin6 (MITI Non-Linear Model):   0.3209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1335
 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):  1.48E-005 Pa (1.11E-007 mm Hg)
  Log Koa (Koawin est  ): 14.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.203 
       Octanol/air (Koa) model:  29.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.88 
       Mackay model           :  0.942 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.9470 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.519 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): 0.911 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4200
      Log Koc:  3.623 

 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 = 2.864 (BCF = 731.6)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  8.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.287E+008  hours   (5.363E+006 days)
    Half-Life from Model Lake : 1.404E+009  hours   (5.851E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.0006          0.292        1000       
   Water     9.89            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  9.96            8.1e+003     0          
     Persistence Time: 1.97e+003 hr

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