ChemSpider 2D Image | 6-Oxo-6H-benzo[c]chromen-3-yl 6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)hexanoate | C24H27NO6

6-Oxo-6H-benzo[c]chromen-3-yl 6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)hexanoate

  • Molecular FormulaC24H27NO6
  • Average mass425.474 Da
  • Monoisotopic mass425.183838 Da
  • ChemSpider ID2955802

More details:

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

6-({[(2-Méthyl-2-propanyl)oxy]carbonyl}amino)hexanoate de 6-oxo-6H-benzo[c]chromén-3-yle [French] [ACD/IUPAC Name]
6-Oxo-6H-benzo[c]chromen-3-yl 6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)hexanoate [ACD/IUPAC Name]
6-Oxo-6H-benzo[c]chromen-3-yl-6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)hexanoat [German] [ACD/IUPAC Name]
Hexanoic acid, 6-[[(1,1-dimethylethoxy)carbonyl]amino]-, 6-oxo-6H-dibenzo[b,d]pyran-3-yl ester [ACD/Index Name]
(6-oxobenzo[c]chromen-3-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
578746-52-8 [RN]
6-oxo-6H-benzo[c]chromen-3-yl 6-[(tert-butoxycarbonyl)amino]hexanoate
6-oxobenzo[c]chromen-3-yl 6-[(tert-butoxy)carbonylamino]hexanoate
6-tert-Butoxycarbonylamino-hexanoic acid 6-oxo-6H-benzo[c]chromen-3-yl ester

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

ZINC05082022 [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: 605.7±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.1±3.0 kJ/mol
    Flash Point: 320.1±29.6 °C
    Index of Refraction: 1.560
    Molar Refractivity: 113.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.07
    ACD/LogD (pH 5.5): 5.30
    ACD/BCF (pH 5.5): 6238.57
    ACD/KOC (pH 5.5): 18118.13
    ACD/LogD (pH 7.4): 5.30
    ACD/BCF (pH 7.4): 6238.55
    ACD/KOC (pH 7.4): 18118.07
    Polar Surface Area: 91 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 352.1±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-011  (Modified Grain method)
    Subcooled liquid VP: 6.62E-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):  0.1164
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23551 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.809E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -9.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7890
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2805  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7320  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4577
   Biowin6 (MITI Non-Linear Model):   0.2183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1345
 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):  8.83E-007 Pa (6.62E-009 mm Hg)
  Log Koa (Koawin est  ): 14.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4 
       Octanol/air (Koa) model:  96.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.8344 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.910000 E-17 cm3/molecule-sec
      Half-Life =     0.394 Days (at 7E11 mol/cm3)
      Half-Life =      9.452 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.948E+004
      Log Koc:  4.470 

 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 = 3.142 (BCF = 1388)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  6.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.993E+008  hours   (8.304E+006 days)
    Half-Life from Model Lake : 2.174E+009  hours   (9.059E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.00556         0.98         1000       
   Water     8.8             900          1000       
   Soil      71.5            1.8e+003     1000       
   Sediment  19.7            8.1e+003     0          
     Persistence Time: 2.03e+003 hr

    Click to predict properties on the Chemicalize site


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