ChemSpider 2D Image | Candidine | C23H13N3O2

Candidine

  • Molecular FormulaC23H13N3O2
  • Average mass363.368 Da
  • Monoisotopic mass363.100769 Da
  • ChemSpider ID4478790

  • Double-bond stereo - Double-bond stereo

More details:

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

(6Z)-6-(3-Oxo-1,3-dihydro-2H-indol-2-yliden)indolo[2,1-b]chinazolin-12(6H)-on [German] [ACD/IUPAC Name]
(6Z)-6-(3-Oxo-1,3-dihydro-2H-indol-2-ylidene)indolo[2,1-b]quinazolin-12(6H)-one [ACD/IUPAC Name]
(6Z)-6-(3-Oxo-1,3-dihydro-2H-indol-2-ylidène)indolo[2,1-b]quinazolin-12(6H)-one [French] [ACD/IUPAC Name]
Candidine
Indolo(2,1-b)quinazolin-12(6H)-one, 6-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-
Indolo[2,1-b]quinazolin-12(6H)-one, 6-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-, (6Z)- [ACD/Index Name]
97457-31-3 [RN]
Cadinine
Indolo[2,1-b]quinazoline-12 (6H)-one, 6-(1, 3-dihydro-3-oxo-2H-indol-2-ylidene)-
Indolo[2,1-b]quinazoline-12(6H)-one, 6-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-
More...

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

NSC600586 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 568.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 297.4±32.9 °C
Index of Refraction: 1.797
Molar Refractivity: 105.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 957.89
ACD/KOC (pH 5.5): 4726.23
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 966.45
ACD/KOC (pH 7.4): 4768.45
Polar Surface Area: 62 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 64.7±7.0 dyne/cm
Molar Volume: 246.3±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.88E-013  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  2.592
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03175 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.454E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -13.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5578
   Biowin2 (Non-Linear Model)     :   0.1394
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1845  (months      )
   Biowin4 (Primary Survey Model) :   3.3983  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1836
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5467
 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):  2.99E-008 Pa (2.24E-010 mm Hg)
  Log Koa (Koawin est  ): 17.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  100 
       Octanol/air (Koa) model:  9.62E+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 =  74.7790 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.716 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  2.848E+004
      Log Koc:  4.455 

 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 = 1.433 (BCF = 27.1)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.469E+012  hours   (1.029E+011 days)
    Half-Life from Model Lake : 2.694E+013  hours   (1.122E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       1.43e-005       2.72         1000       
   Water     8.67            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.84            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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