ChemSpider 2D Image | (1S,2R,3S,6R,7S,9S,10R,11R,14R,15R,17S,18S,19R)-12-Ethyl-7,17,19-trimethoxy-14-(methoxymethyl)-5-oxa-12-azahexacyclo[8.7.2.1~2,6~.0~1,11~.0~3,9~.0~14,18~]icosane-4,6,9,15-tetrol | C25H41NO9

(1S,2R,3S,6R,7S,9S,10R,11R,14R,15R,17S,18S,19R)-12-Ethyl-7,17,19-trimethoxy-14-(methoxymethyl)-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosane-4,6,9,15-tetrol

  • Molecular FormulaC25H41NO9
  • Average mass499.594 Da
  • Monoisotopic mass499.278137 Da
  • ChemSpider ID8782035

  • defined stereocentres - 11 of 14 defined stereocentres

More details:

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

(1S,2R,3S,6R,7S,9S,10R,11R,14R,15R,17S,18S,19R)-12-Ethyl-7,17,19-trimethoxy-14-(methoxymethyl)-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4,6,9,15-tetrol [German] [ACD/IUPAC Name]
(1S,2R,3S,6R,7S,9S,10R,11R,14R,15R,17S,18S,19R)-12-Ethyl-7,17,19-trimethoxy-14-(methoxymethyl)-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosane-4,6,9,15-tetrol [ACD/IUPAC Name]
(1S,2R,3S,6R,7S,9S,10R,11R,14R,15R,17S,18S,19R)-12-Éthyl-7,17,19-triméthoxy-14-(méthoxyméthyl)-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosane-4,6,9,15-tétrol [French] [ACD/IUPAC 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: 648.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.5±6.0 kJ/mol
Flash Point: 345.9±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 124.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -2.07
ACD/LogD (pH 5.5): -1.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.67
Polar Surface Area: 130 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 63.9±5.0 dyne/cm
Molar Volume: 359.1±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) =  -2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-016  (Modified Grain method)
    Subcooled liquid VP: 4.3E-014 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):  1e+006
       log Kow used: -2.56 (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 :   1.64E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.019E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.56  (KowWin est)
  Log Kaw used:  -22.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.8506
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2684  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4354  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0453
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0278
 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):  5.73E-012 Pa (4.3E-014 mm Hg)
  Log Koa (Koawin est  ): 19.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.23E+005 
       Octanol/air (Koa) model:  1.01E+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 = 311.0159 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.761 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    :  10
      Log Koc:  1.000 

 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: -2.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.98E+020  hours   (3.325E+019 days)
    Half-Life from Model Lake : 8.705E+021  hours   (3.627E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.16e-010       0.825        1000       
   Water     53.9            4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

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