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Search term: MF = 'C_{20}H_{14}N_{4}O_{3}'
ChemSpider 2D Image | 1,3-Dioxo-N-(3-pyridinyl)-2-(3-pyridinylmethyl)-5-isoindolinecarboxamide | C20H14N4O3

1,3-Dioxo-N-(3-pyridinyl)-2-(3-pyridinylmethyl)-5-isoindolinecarboxamide

  • Molecular FormulaC20H14N4O3
  • Average mass358.350 Da
  • Monoisotopic mass358.106598 Da
  • ChemSpider ID1091161

More details:

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

1,3-Dioxo-N-(3-pyridinyl)-2-(3-pyridinylmethyl)-5-isoindolincarboxamid [German] [ACD/IUPAC Name]
1,3-Dioxo-N-(3-pyridinyl)-2-(3-pyridinylmethyl)-5-isoindolinecarboxamide [ACD/IUPAC Name]
1,3-Dioxo-N-(3-pyridinyl)-2-(3-pyridinylméthyl)-5-isoindolinecarboxamide [French] [ACD/IUPAC Name]
1,3-Dioxo-N-(pyridin-3-yl)-2-(pyridin-3-ylmethyl)isoindoline-5-carboxamide
1H-Isoindole-5-carboxamide, 2,3-dihydro-1,3-dioxo-N-3-pyridinyl-2-(3-pyridinylmethyl)- [ACD/Index Name]
1,3-Dioxo-2-pyridin-3-ylmethyl-2,3-dihydro-1H-isoindole-5-carboxylic acid pyridin-3-ylamide
1,3-dioxo-N-(pyridin-3-yl)-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-5-carboxamide
1,3-dioxo-N-(pyridin-3-yl)-2-[(pyridin-3-yl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
1,3-dioxo-N-3-pyridinyl-2-(3-pyridinylmethyl)-5-isoindolinecarboxamide
1,3-dioxo-N-pyridin-3-yl-2-(pyridin-3-ylmethyl)isoindoline-5-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000064946 [DBID]
SMR000077991 [DBID]
ZINC01125126 [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: 538.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 279.4±28.7 °C
Index of Refraction: 1.723
Molar Refractivity: 97.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.34
ACD/KOC (pH 5.5): 136.25
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.12
ACD/KOC (pH 7.4): 169.23
Polar Surface Area: 92 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 81.5±3.0 dyne/cm
Molar Volume: 246.2±3.0 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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-015  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  1744
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.989 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.030E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -19.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4780
   Biowin2 (Non-Linear Model)     :   0.0651
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9247  (months      )
   Biowin4 (Primary Survey Model) :   3.4987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2596
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4933
 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):  2.77E-010 Pa (2.08E-012 mm Hg)
  Log Koa (Koawin est  ): 21.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+004 
       Octanol/air (Koa) model:  1.1E+009 
   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 =  22.7879 E-12 cm3/molecule-sec
      Half-Life =     0.469 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.632 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    :  2.015E+004
      Log Koc:  4.304 

 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 = 0.923 (BCF = 8.371)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.574E+018  hours   (6.56E+016 days)
    Half-Life from Model Lake : 1.717E+019  hours   (7.156E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       4.27e-009       11.3         1000       
   Water     20.9            1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  0.0949          1.3e+004     0          
     Persistence Time: 2e+003 hr

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