ChemSpider 2D Image | 1-(4-Nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile | C18H10N4O3

1-(4-Nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile

  • Molecular FormulaC18H10N4O3
  • Average mass330.297 Da
  • Monoisotopic mass330.075287 Da
  • ChemSpider ID767159

More details:

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

1-(4-Nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido[3,2-b]indol-3-carbonitril [German] [ACD/IUPAC Name]
1-(4-Nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile [ACD/IUPAC Name]
1-(4-Nitrophényl)-2-oxo-2,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile [French] [ACD/IUPAC Name]
1H-Pyrido[3,2-b]indole-3-carbonitrile, 2,5-dihydro-1-(4-nitrophenyl)-2-oxo- [ACD/Index Name]
1-(4-Nitrophenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carbonitrile

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

AIDS226189 [DBID]
AIDS-226189 [DBID]
BIM-0041505.P001 [DBID]
CBMicro_041393 [DBID]
ChemDiv1_023455 [DBID]
ZINC00447968 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 638.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 340.1±31.5 °C
Index of Refraction: 1.784
Molar Refractivity: 89.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 84.31
ACD/KOC (pH 5.5): 832.06
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 84.31
ACD/KOC (pH 7.4): 832.06
Polar Surface Area: 106 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 91.7±5.0 dyne/cm
Molar Volume: 211.5±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.41E-013  (Modified Grain method)
    Subcooled liquid VP: 2.37E-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):  9.243
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.54 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 :   4.93E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.954E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -15.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8024
   Biowin2 (Non-Linear Model)     :   0.9587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1631  (months      )
   Biowin4 (Primary Survey Model) :   3.4030  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1879
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7828
 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):  3.16E-008 Pa (2.37E-010 mm Hg)
  Log Koa (Koawin est  ): 18.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  94.9 
       Octanol/air (Koa) model:  5.83E+005 
   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 = 206.4182 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 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    :  1.298E+004
      Log Koc:  4.113 

 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 = 1.364 (BCF = 23.14)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.158E+014  hours   (8.993E+012 days)
    Half-Life from Model Lake : 2.355E+015  hours   (9.811E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       1.7e-007        1.24         1000       
   Water     12.8            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  0.157           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

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