ChemSpider 2D Image | 3-(5-Oxo-5,6,7,13-tetrahydro-12H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-12-yl)propanenitrile | C23H16N4O

3-(5-Oxo-5,6,7,13-tetrahydro-12H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-12-yl)propanenitrile

  • Molecular FormulaC23H16N4O
  • Average mass364.399 Da
  • Monoisotopic mass364.132416 Da
  • ChemSpider ID3583

More details:

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

12H-Indolo[2,3-a]pyrrolo[3,4-c]carbazole-12-propanenitrile, 5,6,7,13-tetrahydro-5-oxo- [ACD/Index Name]
3-(5-Oxo-5,6,7,13-tetrahydro-12H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-12-yl)propanenitrile [ACD/IUPAC Name]
3-(5-Oxo-5,6,7,13-tétrahydro-12H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-12-yl)propanenitrile [French] [ACD/IUPAC Name]
3-(5-Oxo-5,6,7,13-tetrahydro-12H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-12-yl)propannitril [German] [ACD/IUPAC Name]
136194-76-8 [RN]
2-(5-oxo-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-12-yl)ethyl cyanide
3-(1-Oxoindolo[2,3-a]3-pyrrolino[3,4-c]carbazol-8-yl)propanenitrile
3-(5-oxo-6,7-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-12(13H)-yl)propanenitrile
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL292746/
MFCD00906397
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS165621 [DBID]
AIDS-165621 [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: 743.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.4±3.0 kJ/mol
Flash Point: 403.4±32.9 °C
Index of Refraction: 1.810
Molar Refractivity: 106.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 200.15
ACD/KOC (pH 5.5): 1544.93
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 200.15
ACD/KOC (pH 7.4): 1544.93
Polar Surface Area: 74 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 65.8±7.0 dyne/cm
Molar Volume: 245.8±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.14E-015  (Modified Grain method)
    Subcooled liquid VP: 4.21E-012 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):  0.1203
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73207 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.447E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -17.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6522
   Biowin2 (Non-Linear Model)     :   0.7388
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8675  (months      )
   Biowin4 (Primary Survey Model) :   3.0658  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3073
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8033
 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):  5.61E-010 Pa (4.21E-012 mm Hg)
  Log Koa (Koawin est  ): 21.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34E+003 
       Octanol/air (Koa) model:  4.07E+008 
   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 = 209.2114 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   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    :  1.021E+005
      Log Koc:  5.009 

 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 = 2.230 (BCF = 169.7)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  9.29E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.203E+016  hours   (5.013E+014 days)
    Half-Life from Model Lake : 1.312E+017  hours   (5.469E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       1.87e-007       1.23         1000       
   Water     8.75            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.6             1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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