ChemSpider 2D Image | (2S,3R)-3-Hydroxy-N-[(1S,2R,3R,5S,6R,9R)-3-(hydroxymethyl)-11-methoxy-18-methyl-7-oxa-17,18-diazapentacyclo[7.7.1.1~2,5~.0~6,17~.0~10,15~]octadeca-10,12,14-trien-12-yl]-2-piperidinecarboxamide | C24H34N4O5

(2S,3R)-3-Hydroxy-N-[(1S,2R,3R,5S,6R,9R)-3-(hydroxymethyl)-11-methoxy-18-methyl-7-oxa-17,18-diazapentacyclo[7.7.1.12,5.06,17.010,15]octadeca-10,12,14-trien-12-yl]-2-piperidinecarboxamide

  • Molecular FormulaC24H34N4O5
  • Average mass458.551 Da
  • Monoisotopic mass458.252930 Da
  • ChemSpider ID9457544

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2S,3R)-3-Hydroxy-N-[(1S,2R,3R,5S,6R,9R)-3-(hydroxymethyl)-11-methoxy-18-methyl-7-oxa-17,18-diazapentacyclo[7.7.1.12,5.06,17.010,15]octadeca-10,12,14-trien-12-yl]-2-piperidincarboxamid [German] [ACD/IUPAC Name]
(2S,3R)-3-Hydroxy-N-[(1S,2R,3R,5S,6R,9R)-3-(hydroxymethyl)-11-methoxy-18-methyl-7-oxa-17,18-diazapentacyclo[7.7.1.12,5.06,17.010,15]octadeca-10,12,14-trien-12-yl]-2-piperidinecarboxamide [ACD/IUPAC Name]
(2S,3R)-3-Hydroxy-N-[(1S,2R,3R,5S,6R,9R)-3-(hydroxyméthyl)-11-méthoxy-18-méthyl-7-oxa-17,18-diazapentacyclo[7.7.1.12,5.06,17.010,15]octadéca-10,12,14-trién-12-yl]-2-pipéridinecarboxamide [French] [ACD/IUPAC Name]
2-Piperidinecarboxamide, 3-hydroxy-N-[(2aR,3S,5R,6R,6aS,11bR)-2a,3,4,5,6,6a,7,11b-octahydro-5-(hydroxymethyl)-11-methoxy-12-methyl-3,6-imino-1H-2-oxa-11c-azanaphth[1,2,3-cd]azulen-10-yl]-, (2S,3R)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 664.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.7±3.0 kJ/mol
Flash Point: 355.9±31.5 °C
Index of Refraction: 1.670
Molar Refractivity: 121.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.75
ACD/LogD (pH 5.5): -3.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.33
Polar Surface Area: 107 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 71.5±5.0 dyne/cm
Molar Volume: 324.9±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) =  -0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-019  (Modified Grain method)
    Subcooled liquid VP: 3.21E-016 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):  335.7
       log Kow used: -0.84 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.920E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.84  (KowWin est)
  Log Kaw used:  -24.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6394
   Biowin2 (Non-Linear Model)     :   0.0748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8247  (months      )
   Biowin4 (Primary Survey Model) :   3.1166  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0441
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2545
 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):  4.28E-014 Pa (3.21E-016 mm Hg)
  Log Koa (Koawin est  ): 23.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.01E+007 
       Octanol/air (Koa) model:  4.67E+010 
   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 = 375.8912 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.488 Min
   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    :  41.51
      Log Koc:  1.618 

 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: -0.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.741E+022  hours   (2.809E+021 days)
    Half-Life from Model Lake : 7.353E+023  hours   (3.064E+022 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       1.26e-009       0.683        1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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