Found 368 results

Search term: MF = 'C_{25}H_{38}N_{4}O_{6}'
ChemSpider 2D Image | (2S,3R,6S)-10-Acetyl-N~2~-hydroxy-N~6~-methyl-4-oxo-3-(3-phenylpropyl)-1-oxa-5,10-diazacyclotetradecane-2,6-dicarboxamide | C25H38N4O6

(2S,3R,6S)-10-Acetyl-N2-hydroxy-N6-methyl-4-oxo-3-(3-phenylpropyl)-1-oxa-5,10-diazacyclotetradecane-2,6-dicarboxamide

  • Molecular FormulaC25H38N4O6
  • Average mass490.592 Da
  • Monoisotopic mass490.279144 Da
  • ChemSpider ID8543755

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,3R,6S)-10-Acetyl-N2-hydroxy-N6-methyl-4-oxo-3-(3-phenylpropyl)-1-oxa-5,10-diazacyclotetradecan-2,6-dicarboxamid [German] [ACD/IUPAC Name]
(2S,3R,6S)-10-Acetyl-N2-hydroxy-N6-methyl-4-oxo-3-(3-phenylpropyl)-1-oxa-5,10-diazacyclotetradecane-2,6-dicarboxamide [ACD/IUPAC Name]
(2S,3R,6S)-10-Acétyl-N2-hydroxy-N6-méthyl-4-oxo-3-(3-phénylpropyl)-1-oxa-5,10-diazacyclotétradécane-2,6-dicarboxamide [French] [ACD/IUPAC Name]
1-Oxa-5,10-diazacyclotetradecane-2,6-dicarboxamide, 10-acetyl-N2-hydroxy-N6-methyl-4-oxo-3-(3-phenylpropyl)-, (2S,3R,6S)- [ACD/Index Name]
(2S,3R,6S)-10-Acetyl-4-oxo-3-(3-phenyl-propyl)-1-oxa-5,10-diaza-cyclotetradecane-2,6-dicarboxylic acid 2-hydroxyamide 6-methylamide
CHEMBL32325

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: 1.514
Molar Refractivity: 129.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -0.08
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.06
ACD/KOC (pH 5.5): 36.32
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.01
ACD/KOC (pH 7.4): 34.50
Polar Surface Area: 137 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 430.2±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) =  -0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  831.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.57E-025  (Modified Grain method)
    Subcooled liquid VP: 4.39E-021 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):  53.51
       log Kow used: -0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.034E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.14  (KowWin est)
  Log Kaw used:  -25.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9798
   Biowin2 (Non-Linear Model)     :   0.9553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8909  (months      )
   Biowin4 (Primary Survey Model) :   3.6828  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1056
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3345
 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):  5.85E-019 Pa (4.39E-021 mm Hg)
  Log Koa (Koawin est  ): 24.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.13E+012 
       Octanol/air (Koa) model:  2E+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 = 120.7341 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.063 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    :  1.615E+006
      Log Koc:  6.208 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.949E+023  hours   (2.479E+022 days)
    Half-Life from Model Lake : 6.489E+024  hours   (2.704E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.62e-005       2.13         1000       
   Water     49              1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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