ChemSpider 2D Image | caulibugulone A | C10H8N2O2

caulibugulone A

  • Molecular FormulaC10H8N2O2
  • Average mass188.183 Da
  • Monoisotopic mass188.058578 Da
  • ChemSpider ID2497

More details:

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

5,8-Isoquinolinedione, 7-(methylamino)- [ACD/Index Name]
7-(Methylamino)-5,8-isochinolindion [German] [ACD/IUPAC Name]
7-(Méthylamino)-5,8-isoquinoléinedione [French] [ACD/IUPAC Name]
7-(Methylamino)-5,8-isoquinolinedione [ACD/IUPAC Name]
caulibugulone A
662167-15-9 [RN]
7-(methylamino)isoquinoline-5,8-dione
Cailbugulone A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL480286/
MFCD18452177 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 370.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 177.9±27.9 °C
Index of Refraction: 1.615
Molar Refractivity: 49.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.21
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.95
ACD/KOC (pH 5.5): 56.21
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.95
ACD/KOC (pH 7.4): 56.22
Polar Surface Area: 59 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 58.8±5.0 dyne/cm
Molar Volume: 141.1±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) =  0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000183 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):  2.919e+005
       log Kow used: 0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.697E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.28  (KowWin est)
  Log Kaw used:  -12.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6709
   Biowin2 (Non-Linear Model)     :   0.2502
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5486  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5563  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4188
   Biowin6 (MITI Non-Linear Model):   0.1713
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4313
 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):  0.0244 Pa (0.000183 mm Hg)
  Log Koa (Koawin est  ): 12.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000123 
       Octanol/air (Koa) model:  0.471 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00442 
       Mackay model           :  0.00974 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.7941 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.813 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00708 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.94
      Log Koc:  1.462 

 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: 0.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.305E+010  hours   (1.377E+009 days)
    Half-Life from Model Lake : 3.606E+011  hours   (1.502E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.37e-007       3.54         1000       
   Water     45.2            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 990 hr

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