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Search term: MF = 'C_{22}H_{27}NO_{6}'
ChemSpider 2D Image | 4-Oxo-8-propyl-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl N-{[(2-methyl-2-propanyl)oxy]carbonyl}glycinate | C22H27NO6

4-Oxo-8-propyl-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl N-{[(2-methyl-2-propanyl)oxy]carbonyl}glycinate

  • Molecular FormulaC22H27NO6
  • Average mass401.453 Da
  • Monoisotopic mass401.183838 Da
  • ChemSpider ID1399362

More details:

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

4-Oxo-8-propyl-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl N-{[(2-methyl-2-propanyl)oxy]carbonyl}glycinate [ACD/IUPAC Name]
4-Oxo-8-propyl-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}glycinat [German] [ACD/IUPAC Name]
Glycine, N-[(1,1-dimethylethoxy)carbonyl]-, 1,2,3,4-tetrahydro-4-oxo-8-propylbenzo[b]cyclopenta[d]pyran-7-yl ester [ACD/Index Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}glycinate de 4-oxo-8-propyl-1,2,3,4-tétrahydrocyclopenta[c]chromén-7-yle [French] [ACD/IUPAC Name]
(4-oxo-8-propyl-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
374700-47-7 [RN]
4-oxo-8-propyl-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl N-(tert-butoxycarbonyl)glycinate
4-oxo-8-propyl-1,2,3-trihydrocyclopenta[2,1-c]chromen-7-yl 2-[(tert-butoxy)carbonylamino]acetate
4-oxo-8-propyl-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}acetate
AC1LWLO2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02123985 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 595.1±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: 1.567
    Molar Refractivity: 105.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 4.52
    ACD/BCF (pH 5.5): 1599.07
    ACD/KOC (pH 5.5): 6837.95
    ACD/LogD (pH 7.4): 4.52
    ACD/BCF (pH 7.4): 1598.39
    ACD/KOC (pH 7.4): 6835.02
    Polar Surface Area: 91 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 50.8±5.0 dyne/cm
    Molar Volume: 322.7±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-010  (Modified Grain method)
    Subcooled liquid VP: 3.08E-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):  0.08497
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0775 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.345E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -9.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8551
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2587  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3498
   Biowin6 (MITI Non-Linear Model):   0.1691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0934
 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):  4.11E-006 Pa (3.08E-008 mm Hg)
  Log Koa (Koawin est  ): 14.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.731 
       Octanol/air (Koa) model:  99.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.6707 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.046 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8920
      Log Koc:  3.950 

 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 = 3.400 (BCF = 2514)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.094E+007  hours   (3.789E+006 days)
    Half-Life from Model Lake : 9.921E+008  hours   (4.134E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.000567        0.0255       1000       
   Water     8.24            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  37.7            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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