Found 368 results

Search term: MF = 'C_{25}H_{38}N_{4}O_{6}'
ChemSpider 2D Image | (6S,7R,10S)-7-Hexyl-N~6~-hydroxy-N~10~-[2-(methylamino)-2-oxoethyl]-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide | C25H38N4O6

(6S,7R,10S)-7-Hexyl-N6-hydroxy-N10-[2-(methylamino)-2-oxoethyl]-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide

  • Molecular FormulaC25H38N4O6
  • Average mass490.592 Da
  • Monoisotopic mass490.279144 Da
  • ChemSpider ID9148221

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6S,7R,10S)-7-Hexyl-N6-hydroxy-N10-[2-(methylamino)-2-oxoethyl]-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-6,10-dicarboxamid [German] [ACD/IUPAC Name]
(6S,7R,10S)-7-Hexyl-N6-hydroxy-N10-[2-(methylamino)-2-oxoethyl]-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide [ACD/IUPAC Name]
(6S,7R,10S)-7-Hexyl-N6-hydroxy-N10-[2-(méthylamino)-2-oxoéthyl]-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadéca-1(14),12,15-triène-6,10-dicarboxamide [French] [ACD/IUPAC Name]
2-Oxa-9-azabicyclo[10.2.2]hexadeca-12,14,15-triene-6,10-dicarboxamide, 7-hexyl-N6-hydroxy-N10-[2-(methylamino)-2-oxoethyl]-8-oxo-, (6S,7R,10S)- [ACD/Index Name]
7-Hexyl-8-oxo-2-oxa-9-aza-bicyclo[10.2.2]hexadeca-1(15),12(16),13-triene-6,10-dicarboxylic acid 6-hydroxyamide 10-methylcarbamoylmethyl-amide

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.516
Molar Refractivity: 129.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.14
ACD/KOC (pH 5.5): 254.86
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.89
ACD/KOC (pH 7.4): 250.86
Polar Surface Area: 146 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 429.9±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  869.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-026  (Modified Grain method)
    Subcooled liquid VP: 2.5E-022 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):  78.53
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72196 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.003E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -24.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4394
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1177  (months      )
   Biowin4 (Primary Survey Model) :   4.0339  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1987
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7557
 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):  3.33E-020 Pa (2.5E-022 mm Hg)
  Log Koa (Koawin est  ): 25.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E+013 
       Octanol/air (Koa) model:  4.94E+012 
   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 = 102.1125 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.257 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    :  9.22E+006
      Log Koc:  6.965 

 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 = 0.220 (BCF = 1.659)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.898E+022  hours   (2.874E+021 days)
    Half-Life from Model Lake : 7.525E+023  hours   (3.135E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.00212         2.51         1000       
   Water     40.6            1.44e+003    1000       
   Soil      59.3            2.88e+003    1000       
   Sediment  0.0914          1.3e+004     0          
     Persistence Time: 1.33e+003 hr

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