ChemSpider 2D Image | (1R,2S,4S,8R,9S,12S,13R,19R,20R)-20-Hydroxy-9,13-dimethyl-5-oxa-16-azahexacyclo[10.9.0.0~2,9~.0~4,8~.0~13,19~.0~16,20~]henicosan-6-one | C21H31NO3

(1R,2S,4S,8R,9S,12S,13R,19R,20R)-20-Hydroxy-9,13-dimethyl-5-oxa-16-azahexacyclo[10.9.0.02,9.04,8.013,19.016,20]henicosan-6-one

  • Molecular FormulaC21H31NO3
  • Average mass345.476 Da
  • Monoisotopic mass345.230408 Da
  • ChemSpider ID143097
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(1R,2S,4S,8R,9S,12S,13R,19R,20R)-20-Hydroxy-9,13-dimethyl-5-oxa-16-azahexacyclo[10.9.0.02,9.04,8.013,19.016,20]henicosan-6-on [German] [ACD/IUPAC Name]
(1R,2S,4S,8R,9S,12S,13R,19R,20R)-20-Hydroxy-9,13-dimethyl-5-oxa-16-azahexacyclo[10.9.0.02,9.04,8.013,19.016,20]henicosan-6-one [ACD/IUPAC Name]
(1R,2S,4S,8R,9S,12S,13R,19R,20R)-20-Hydroxy-9,13-diméthyl-5-oxa-16-azahexacyclo[10.9.0.02,9.04,8.013,19.016,20]hénicosan-6-one [French] [ACD/IUPAC Name]
2H-6,9-Ethanofuro[3',2':1,2]indeno[5,4-f]indol-2-one, hexadecahydro-9a-hydroxy-3b,6-dimethyl-, (3aR,3bS,5aS,6R,6aR,9aR,10aR,10bS,11aS)- [ACD/Index Name]
3-Aza-3,6-cyclo-A-homopregnan-21-oic acid, 6,16-dihydroxy-, γ-lactone, (3α,5β,6β,16β)-
63653-28-1 [RN]
63653-59-8 [RN]
Ccnsmdrd
Cycloneosamandaridine
Ecomytrin

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 496.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.1±6.0 kJ/mol
Flash Point: 254.3±27.3 °C
Index of Refraction: 1.607
Molar Refractivity: 94.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): -0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 1.36
ACD/KOC (pH 7.4): 21.01
Polar Surface Area: 50 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 54.2±5.0 dyne/cm
Molar Volume: 272.7±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-010  (Modified Grain method)
    Subcooled liquid VP: 6.36E-009 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):  271.9
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5394 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.040E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -8.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0002
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6847  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8299  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3991
   Biowin6 (MITI Non-Linear Model):   0.0372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0722
 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):  8.48E-007 Pa (6.36E-009 mm Hg)
  Log Koa (Koawin est  ): 11.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54 
       Octanol/air (Koa) model:  0.0873 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.875 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.7084 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.346 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5360
      Log Koc:  3.729 

 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 = 1.457 (BCF = 28.67)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.508E+007  hours   (1.045E+006 days)
    Half-Life from Model Lake : 2.735E+008  hours   (1.14E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.0132          4.69         1000       
   Water     9.13            4.32e+003    1000       
   Soil      90.7            8.64e+003    1000       
   Sediment  0.158           3.89e+004    0          
     Persistence Time: 5.01e+003 hr




                    

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