Found 46 results

Search term: MF = 'C_{24}H_{42}N_{2}O_{7}'
ChemSpider 2D Image | 8-Methyl 12-(2-methyl-2-propanyl) (8S,11R,12S)-11-isobutyl-3-methyl-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxylate | C24H42N2O7

8-Methyl 12-(2-methyl-2-propanyl) (8S,11R,12S)-11-isobutyl-3-methyl-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxylate

  • Molecular FormulaC24H42N2O7
  • Average mass470.599 Da
  • Monoisotopic mass470.299194 Da
  • ChemSpider ID9147945

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(8S,11R,12S)-11-Isobutyl-3-méthyl-2,10-dioxo-1-oxa-3,9-diazacyclopentadécane-8,12-dicarboxylate de 8-méthyle et de 12-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
1-Oxa-3,9-diazacyclopentadecane-8,12-dicarboxylic acid, 3-methyl-11-(2-methylpropyl)-2,10-dioxo-, 12-(1,1-dimethylethyl) 8-methyl ester, (8S,11R,12S)- [ACD/Index Name]
8-Methyl 12-(2-methyl-2-propanyl) (8S,11R,12S)-11-isobutyl-3-methyl-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxylate [ACD/IUPAC Name]
8-Methyl-12-(2-methyl-2-propanyl)-(8S,11R,12S)-11-isobutyl-3-methyl-2,10-dioxo-1-oxa-3,9-diazacyclopentadecan-8,12-dicarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 580.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.1±30.1 °C
Index of Refraction: 1.456
Molar Refractivity: 123.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 439.55
ACD/KOC (pH 5.5): 2713.10
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 439.55
ACD/KOC (pH 7.4): 2713.10
Polar Surface Area: 111 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 453.0±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-013  (Modified Grain method)
    Subcooled liquid VP: 1.16E-010 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):  0.09208
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.360E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -10.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9776
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1266  (months      )
   Biowin4 (Primary Survey Model) :   3.8723  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3274
   Biowin6 (MITI Non-Linear Model):   0.0612
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1409
 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):  1.55E-008 Pa (1.16E-010 mm Hg)
  Log Koa (Koawin est  ): 15.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  194 
       Octanol/air (Koa) model:  1.36E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.4554 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.763 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9107
      Log Koc:  3.959 

 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 = 2.977 (BCF = 949)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.793E+009  hours   (1.997E+008 days)
    Half-Life from Model Lake : 5.229E+010  hours   (2.179E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.0127          5.52         1000       
   Water     7.29            1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  13.7            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

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