ChemSpider 2D Image | Ruboxistaurin | C28H28N4O3

Ruboxistaurin

  • Molecular FormulaC28H28N4O3
  • Average mass468.547 Da
  • Monoisotopic mass468.216156 Da
  • ChemSpider ID8068036

More details:

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

18-[(Dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-3,5-dion [German] [ACD/IUPAC Name]
18-[(Dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione [ACD/IUPAC Name]
18-[(Diméthylamino)méthyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaène-3,5-dione [French] [ACD/IUPAC Name]
9-[(dimethylamino)methyl]-6,7,10,11-tetrahydro-9H,18H-5,21:12,17-di(metheno)dibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecine-18,20(19H)-dione
9H,18H-5,21:12,17-Dimethenodibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecine-18,20(19H)-dione, 9-[(dimethylamino)methyl]-6,7,10,11-tetrahydro- [ACD/Index Name]
Ruboxistaurin [INN] [Wiki]
169939-94-0 [RN]
18-dimethylaminomethyl-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8(13),9,11,22(27),23,25-nonaene-3,5-dione
721809WQCP
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL360847/
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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: 744.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.5±3.0 kJ/mol
Flash Point: 404.0±32.9 °C
Index of Refraction: 1.696
Molar Refractivity: 133.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.52
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 9.51
ACD/KOC (pH 7.4): 66.74
Polar Surface Area: 69 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 54.1±7.0 dyne/cm
Molar Volume: 348.1±7.0 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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  780.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  343.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-019  (Modified Grain method)
    Subcooled liquid VP: 1.1E-015 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):  0.01702
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.35E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.346E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -19.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0281
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9002  (months      )
   Biowin4 (Primary Survey Model) :   2.8740  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5414
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0241
 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):  1.47E-013 Pa (1.1E-015 mm Hg)
  Log Koa (Koawin est  ): 23.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+007 
       Octanol/air (Koa) model:  1.44E+011 
   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 = 328.9310 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.413 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  2.555E+006
      Log Koc:  6.407 

 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 = 2.649 (BCF = 445.9)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  9.35E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.355E+018  hours   (5.648E+016 days)
    Half-Life from Model Lake : 1.479E+019  hours   (6.161E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       1.03e-005       0.455        1000       
   Water     7.98            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  5.54            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

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