ChemSpider 2D Image | N-[(1S,2S,3R,4R,5R,6S,7R,14S,15R,16S,17S,18S,19R,20R)-5,16-Dimethyl-21,22-bis(methylene)nonacyclo[18.2.2.1~3,18~.1~7,14~.0~2,19~.0~4,17~.0~5,16~.0~6,15~.0~8,13~]hexacosa-8,10,12-trien-10-yl]acetamide | C32H37NO

N-[(1S,2S,3R,4R,5R,6S,7R,14S,15R,16S,17S,18S,19R,20R)-5,16-Dimethyl-21,22-bis(methylene)nonacyclo[18.2.2.13,18.17,14.02,19.04,17.05,16.06,15.08,13]hexacosa-8,10,12-trien-10-yl]acetamide

  • Molecular FormulaC32H37NO
  • Average mass451.642 Da
  • Monoisotopic mass451.287506 Da
  • ChemSpider ID8988798
  • defined stereocentres - 14 of 14 defined stereocentres


More details:






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

N-[(1S,2S,3R,4R,5R,6S,7R,14S,15R,16S,17S,18S,19R,20R)-5,16-Dimethyl-21,22-bis(methylene)nonacyclo[18.2.2.13,18.17,14.02,19.04,17.05,16.06,15.08,13]hexacosa-8,10,12-trien-10-yl]acetamide [ACD/IUPAC Name]
N-[(1S,2S,3R,4R,5R,6S,7R,14S,15R,16S,17S,18S,19R,20R)-5,16-Diméthyl-21,22-diméthylènenonacyclo[18.2.2.13,18.17,14.02,19.04,17.05,16.06,15.08,13]hexacosa-8,10,12-trién-10-yl]acétamide [French] [ACD/IUPAC Name]
N-[(1S,2S,3R,4R,5R,6S,7R,14S,15R,16S,17S,18S,19R,20R)-5,16-Dimethyl-21,22-dimethylennonacyclo[18.2.2.13,18.17,14.02,19.04,17.05,16.06,15.08,13]hexacosa-8,10,12-trien-10-yl]acetamid [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.652
Molar Refractivity: 133.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.97
ACD/LogD (pH 5.5): 7.67
ACD/BCF (pH 5.5): 394848.31
ACD/KOC (pH 5.5): 352771.47
ACD/LogD (pH 7.4): 7.67
ACD/BCF (pH 7.4): 394861.34
ACD/KOC (pH 7.4): 352783.09
Polar Surface Area: 29 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 364.9±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) =  10.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07E-012  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  3.386e-006
       log Kow used: 10.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3754e-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 :   3.86E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.065E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.11  (KowWin est)
  Log Kaw used:  -5.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3748
   Biowin2 (Non-Linear Model)     :   0.0154
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7226  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0947  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0969
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1603
 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):  1.59E-007 Pa (1.19E-009 mm Hg)
  Log Koa (Koawin est  ): 15.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.9 
       Octanol/air (Koa) model:  2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 335.5277 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.952 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.203749 E-17 cm3/molecule-sec
      Half-Life =     0.044 Days (at 7E11 mol/cm3)
      Half-Life =      1.050 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.34E+008
      Log Koc:  8.127 

 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 = 0.551 (BCF = 3.555)
       log Kow used: 10.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.224E+004  hours   (1343 days)
    Half-Life from Model Lake : 3.519E+005  hours   (1.466E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00194         0.443        1000       
   Water     0.747           4.32e+003    1000       
   Soil      39.5            8.64e+003    1000       
   Sediment  59.8            3.89e+004    0          
     Persistence Time: 1.07e+004 hr




                    

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