ChemSpider 2D Image | Methyl 21-[(methylperoxy)carbonyl]-5,7-dioxa-2,15-diazaheptacyclo[17.2.2.1~12,15~.0~1,12~.0~3,11~.0~4,8~.0~19,24~]tetracosa-3,8,10-triene-2-carboxylate | C24H28N2O7

Methyl 21-[(methylperoxy)carbonyl]-5,7-dioxa-2,15-diazaheptacyclo[17.2.2.112,15.01,12.03,11.04,8.019,24]tetracosa-3,8,10-triene-2-carboxylate

  • Molecular FormulaC24H28N2O7
  • Average mass456.488 Da
  • Monoisotopic mass456.189636 Da
  • ChemSpider ID140340

More details:






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

21-[(Méthylperoxy)carbonyl]-5,7-dioxa-2,15-diazaheptacyclo[17.2.2.112,15.01,12.03,11.04,8.019,24]tétracosa-3,8,10-triène-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
6H,14aH-3a,5a-Ethano-1H-[1,3]dioxolo[4,5-a]indolizino[1,8-fg]carbazole-5-carboperoxoic acid, 2,3,4,5,12,13-hexahydro-6-(methoxycarbonyl)-, methyl ester [ACD/Index Name]
Methyl 21-[(methylperoxy)carbonyl]-5,7-dioxa-2,15-diazaheptacyclo[17.2.2.112,15.01,12.03,11.04,8.019,24]tetracosa-3,8,10-triene-2-carboxylate [ACD/IUPAC Name]
Methyl-21-[(methylperoxy)carbonyl]-5,7-dioxa-2,15-diazaheptacyclo[17.2.2.112,15.01,12.03,11.04,8.019,24]tetracosa-3,8,10-trien-2-carboxylat [German] [ACD/IUPAC Name]
1358-62-9 [RN]
1576-48-3 [RN]
Aspidofractinine-1,3-dicarboxylic acid, 3-hydroxy-16,17-(methylenebis(oxy))-, dimethyl ester, (2α,3α,5α)-
METHYL 5-[(METHYLPEROXY)CARBONYL]-2,3,4,5,12,13-HEXAHYDRO-1H,6H-3A,5A-ETHANO[1,3]DIOXOLO[4,5-A]INDOLIZINO[1,8-FG]CARBAZOLE-6(14AH)-CARBOXYLATE

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

Density: 1.5±0.1 g/cm3
Boiling Point: 589.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 310.2±32.9 °C
Index of Refraction: 1.663
Molar Refractivity: 114.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.63
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 10.20
ACD/KOC (pH 7.4): 68.02
Polar Surface Area: 87 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 69.4±5.0 dyne/cm
Molar Volume: 309.0±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-010  (Modified Grain method)
    Subcooled liquid VP: 3.38E-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):  12.53
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11282 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Peroxy Acids

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.716E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -13.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1165
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1363  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7887  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0387
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2367
 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):  4.51E-006 Pa (3.38E-008 mm Hg)
  Log Koa (Koawin est  ): 17.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.666 
       Octanol/air (Koa) model:  5.96E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.9491 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.658 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4657
      Log Koc:  3.668 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.649E+002  L/mol-sec
  Kb Half-Life at pH 8:      43.606  minutes
  Kb Half-Life at pH 7:       7.268  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.043 (BCF = 110.4)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.418E+012  hours   (1.424E+011 days)
    Half-Life from Model Lake : 3.729E+013  hours   (1.554E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       2.44e-008       1.32         1000       
   Water     4.68            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.602           3.89e+004    0          
     Persistence Time: 7.66e+003 hr




                    

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