ChemSpider 2D Image | herquline A | C19H26N2O2

herquline A

  • Molecular FormulaC19H26N2O2
  • Average mass314.422 Da
  • Monoisotopic mass314.199432 Da
  • ChemSpider ID171840

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S,3R,7R,8R,14S,17S)-15-Methyl-1,15-diazapentacyclo[12.3.1.13,17.18,12.02,7]icos-12(20)-en-6,9-dion [German] [ACD/IUPAC Name]
(2S,3R,7R,8R,14S,17S)-15-Methyl-1,15-diazapentacyclo[12.3.1.13,17.18,12.02,7]icos-12(20)-ene-6,9-dione [ACD/IUPAC Name]
(2S,3R,7R,8R,14S,17S)-15-Méthyl-1,15-diazapentacyclo[12.3.1.13,17.18,12.02,7]icos-12(20)-ène-6,9-dione [French] [ACD/IUPAC Name]
4H-5,2-(Iminomethano)-11,7-methenoazacycloundecino[3,2,1-hi]indole-10,12-dione, 1,2,5,6,8,9,11,11a,13,14,14a,14b-dodecahydro-16-methyl-, (2S,5S,11R,11aR,14aR,14bS)- [ACD/Index Name]
71812-08-3 [RN]
herquline A
(2S,3R,7R,8R,14S,17S)-15-methyl-1,15-diazapentacyclo[12.3.1.13,17.18,12.02,7]icos-12(20)-ene-6,9-dione
4H-5,2-(Iminomethano)-11,7-methenopyrrolo(3,2,1-no)(1)benzazacycloundecine-10,12-dione, 1,2,5,6,8,9,11,11a,13,14,14a,14b-dodecahydro-16-methyl-, (2R*,5R*,11S*,11aS*,14aS*,14bR*)-(-)-
66447-31-2 [RN]
Herqueline
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 499.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 225.1±21.1 °C
    Index of Refraction: 1.613
    Molar Refractivity: 87.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.27
    ACD/LogD (pH 5.5): -1.93
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.43
    Polar Surface Area: 41 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 53.4±5.0 dyne/cm
    Molar Volume: 250.9±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-008  (Modified Grain method)
    Subcooled liquid VP: 1.74E-006 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):  1.827e+004
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83260 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.918E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -13.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2010
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9498  (months      )
   Biowin4 (Primary Survey Model) :   2.7736  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0816
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9739
 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):  0.000232 Pa (1.74E-006 mm Hg)
  Log Koa (Koawin est  ): 13.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  18.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.318 
       Mackay model           :  0.508 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.5522 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.959 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.413 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1961
      Log Koc:  3.292 

 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: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.308E+011  hours   (1.795E+010 days)
    Half-Life from Model Lake : 4.699E+012  hours   (1.958E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.22e-008       0.362        1000       
   Water     44.6            1.44e+003    1000       
   Soil      55.3            2.88e+003    1000       
   Sediment  0.0932          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

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