ChemSpider 2D Image | 1-{(2R,6S,14S,22S,25R)-25-[(2S)-3,3-Dimethyl-2-oxiranyl]-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.0~2,6~.0~6,22~.0~7,12~.0~14,22~.0~16,21~]pentacosa-7,9,11,16,18,20-hexaen-3-yl}-1-butanone | C30H36N4O2

1-{(2R,6S,14S,22S,25R)-25-[(2S)-3,3-Dimethyl-2-oxiranyl]-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl}-1-butanone

  • Molecular FormulaC30H36N4O2
  • Average mass484.632 Da
  • Monoisotopic mass484.283813 Da
  • ChemSpider ID9365989

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

1-{(2R,6S,14S,22S,25R)-25-[(2S)-3,3-Dimethyl-2-oxiranyl]-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl}-1-butanon [German] [ACD/IUPAC Name]
1-{(2R,6S,14S,22S,25R)-25-[(2S)-3,3-Dimethyl-2-oxiranyl]-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl}-1-butanone [ACD/IUPAC Name]
1-{(2R,6S,14S,22S,25R)-25-[(2S)-3,3-Diméthyl-2-oxiranyl]-15-méthyl-1,3,13,15-tétraazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaén-3-yl}-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 1-[(3aS,8aS,13bS,16aR,17R)-17-[(2S)-3,3-dimethyloxiranyl]-2,3,8a,9,14,15-hexahydro-9-methyl-13,16-methano-1H,8H-pyrrolo[2',3':2,3]pyrido[4,3-o]quinindolin-1(16aH)-yl]- [ACD/Index Name]
Communesin H
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL524329/

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.699
Molar Refractivity: 139.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1171.36
ACD/KOC (pH 5.5): 5359.29
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1259.36
ACD/KOC (pH 7.4): 5761.94
Polar Surface Area: 51 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 65.7±5.0 dyne/cm
Molar Volume: 361.7±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-013  (Modified Grain method)
    Subcooled liquid VP: 1.04E-010 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):  6.658
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.940E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -14.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8165
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7844  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1995  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4616
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.6822
 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):  1.39E-008 Pa (1.04E-010 mm Hg)
  Log Koa (Koawin est  ): 17.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  216 
       Octanol/air (Koa) model:  3.95E+004 
   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 = 457.4305 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.836 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    :  1.024E+006
      Log Koc:  6.010 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  4.260E-001  L/mol-sec
  Ka Half-Life at pH 7:     188.322  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.220 (BCF = 16.61)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.748E+013  hours   (1.145E+012 days)
    Half-Life from Model Lake : 2.998E+014  hours   (1.249E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       2.06e-006       0.561        1000       
   Water     12.4            4.32e+003    1000       
   Soil      87.5            8.64e+003    1000       
   Sediment  0.11            3.89e+004    0          
     Persistence Time: 4.67e+003 hr

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