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ChemSpider 2D Image | Oxaline | C24H25N5O4

Oxaline

  • Molecular FormulaC24H25N5O4
  • Average mass447.486 Da
  • Monoisotopic mass447.190643 Da
  • ChemSpider ID10225680
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3E,7aS,12aR)-3-(1H-Imidazol-4-ylmethylen)-6,12-dimethoxy-7a-(2-methyl-3-buten-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indol-2,5(3H)-dion [German] [ACD/IUPAC Name]
(3E,7aS,12aR)-3-(1H-Imidazol-4-ylmethylene)-6,12-dimethoxy-7a-(2-methyl-3-buten-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione [ACD/IUPAC Name]
(3E,7aS,12aR)-3-(1H-Imidazol-4-ylméthylène)-6,12-diméthoxy-7a-(2-méthyl-3-butén-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione [French] [ACD/IUPAC Name]
1H,5H-Imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione, 7a-(1,1-dimethyl-2-propen-1-yl)-7a,12-dihydro-3-(1H-imidazol-4-ylmethylene)-6,12-dimethoxy-, (3E,7aS,12aR)- [ACD/Index Name]
Oxaline [Wiki]
(3E,7aS,12aR)-3-(1H-imidazol-4-ylmethylidene)-6,12-dimethoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione
55623-37-5 [RN]
  • Miscellaneous
    • Chemical Class:

      An indole alkaloid with a heterotetracyclic skeleton isolated from <ital>Penicillium oxalicum</ital> and has been shown to exhibit cytotoxic activity. ChEBI CHEBI:70400

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.681
Molar Refractivity: 120.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.59
ACD/KOC (pH 5.5): 209.78
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.33
ACD/KOC (pH 7.4): 222.14
Polar Surface Area: 100 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 69.9±5.0 dyne/cm
Molar Volume: 319.2±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  722.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-017  (Modified Grain method)
    Subcooled liquid VP: 4.26E-014 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):  27.46
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3677.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Acrylamides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.825E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -14.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0557
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4568  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1429  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0797
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8181
 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):  5.68E-012 Pa (4.26E-014 mm Hg)
  Log Koa (Koawin est  ): 16.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.28E+005 
       Octanol/air (Koa) model:  3.58E+003 
   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 = 145.5184 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.882 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.150000 E-17 cm3/molecule-sec
      Half-Life =     0.364 Days (at 7E11 mol/cm3)
      Half-Life =      8.731 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    :  7782
      Log Koc:  3.891 

 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 = 0.878 (BCF = 7.553)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.588E+012  hours   (2.745E+011 days)
    Half-Life from Model Lake : 7.187E+013  hours   (2.995E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.0193          1.47         1000       
   Water     24.6            4.32e+003    1000       
   Soil      75.3            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 2.28e+003 hr




                    

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