ChemSpider 2D Image | 5-methyl-1-(4-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido(3,2-b)indole-3-carbonitrile | C19H12N4O3

5-methyl-1-(4-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido(3,2-b)indole-3-carbonitrile

  • Molecular FormulaC19H12N4O3
  • Average mass344.324 Da
  • Monoisotopic mass344.090942 Da
  • ChemSpider ID660782

More details:

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

1H-Pyrido[3,2-b]indole-3-carbonitrile, 2,5-dihydro-5-methyl-1-(4-nitrophenyl)-2-oxo- [ACD/Index Name]
5-methyl-1-(4-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido(3,2-b)indole-3-carbonitrile
5-Methyl-1-(4-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido[3,2-b]indol-3-carbonitril [German] [ACD/IUPAC Name]
5-Methyl-1-(4-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile [ACD/IUPAC Name]
5-Méthyl-1-(4-nitrophényl)-2-oxo-2,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile [French] [ACD/IUPAC Name]
352548-47-1 [RN]
Indopy-1

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

AIDS226178 [DBID]
AIDS-226178 [DBID]
ChemDiv1_023499 [DBID]
ZINC00210161 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 618.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 328.0±31.5 °C
Index of Refraction: 1.715
Molar Refractivity: 96.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 161.35
ACD/KOC (pH 5.5): 1324.11
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 161.35
ACD/KOC (pH 7.4): 1324.11
Polar Surface Area: 95 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 62.7±7.0 dyne/cm
Molar Volume: 244.5±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-012  (Modified Grain method)
    Subcooled liquid VP: 4.19E-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):  2.596
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.467 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.949E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -14.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7957
   Biowin2 (Non-Linear Model)     :   0.9501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1321  (months      )
   Biowin4 (Primary Survey Model) :   3.3828  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2292
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8624
 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):  5.59E-008 Pa (4.19E-010 mm Hg)
  Log Koa (Koawin est  ): 17.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.7 
       Octanol/air (Koa) model:  9.71E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.5542 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   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    :  2.19E+004
      Log Koc:  4.340 

 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 = 1.786 (BCF = 61.05)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.035E+013  hours   (4.311E+011 days)
    Half-Life from Model Lake : 1.129E+014  hours   (4.703E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       1.81e-006       1.24         1000       
   Water     9.83            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.43            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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