ChemSpider 2D Image | A-177430 | C22H33N3O5

A-177430

  • Molecular FormulaC22H33N3O5
  • Average mass419.514 Da
  • Monoisotopic mass419.242035 Da
  • ChemSpider ID8085645
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(7R,8R,11S)-N7-Hydroxy-8-isobutyl-N11-methyl-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-trien-7,11-dicarboxamid [German] [ACD/IUPAC Name]
(7R,8R,11S)-N7-Hydroxy-8-isobutyl-N11-methyl-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide [ACD/IUPAC Name]
(7R,8R,11S)-N7-Hydroxy-8-isobutyl-N11-méthyl-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadéca-1(15),13,16-triène-7,11-dicarboxamide [French] [ACD/IUPAC Name]
(7R,8R,11S)-N7-hydroxy-N11-methyl-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide
210484-07-4 [RN]
2-Oxa-10-azabicyclo[11.2.2]heptadeca-13,15,16-triene-7,11-dicarboxamide, N7-hydroxy-N11-methyl-8-(2-methylpropyl)-9-oxo-, (7R,8R,11S)- [ACD/Index Name]
6Q34G5PLNL
A-177430
(3S,6R,7R)-7-(hydroxycarbamoyl)-6-isobutyl-5-keto-N-methyl-12-oxa-4-azabicyclo[11.2.2]heptadeca-1(16),13(17),14-triene-3-carboxamide
(3S,6R,7R)-7-(hydroxycarbamoyl)-6-isobutyl-N-methyl-5-oxo-12-oxa-4-azabicyclo[11.2.2]heptadeca-1(16),13(17),14-triene-3-carboxamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.509
Molar Refractivity: 112.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.73
ACD/KOC (pH 5.5): 150.49
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.62
ACD/KOC (pH 7.4): 148.25
Polar Surface Area: 117 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 376.1±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  732.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-021  (Modified Grain method)
    Subcooled liquid VP: 8.4E-018 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):  131.5
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25230 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.616E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -19.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1547
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0307  (months      )
   Biowin4 (Primary Survey Model) :   3.6619  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0059
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3654
 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):  1.12E-015 Pa (8.4E-018 mm Hg)
  Log Koa (Koawin est  ): 20.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E+009 
       Octanol/air (Koa) model:  8.17E+007 
   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 =  92.3190 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.390 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    :  5.489E+005
      Log Koc:  5.739 

 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 = 0.423 (BCF = 2.649)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.657E+017  hours   (2.357E+016 days)
    Half-Life from Model Lake : 6.171E+018  hours   (2.571E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.0052          2.78         1000       
   Water     35.7            1.44e+003    1000       
   Soil      64.2            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.43e+003 hr




                    

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