ChemSpider 2D Image | 2-(3-Pyridinylmethyl)-3-[(3-pyridinylmethyl)amino]-1-isoindolinone | C20H18N4O

2-(3-Pyridinylmethyl)-3-[(3-pyridinylmethyl)amino]-1-isoindolinone

  • Molecular FormulaC20H18N4O
  • Average mass330.383 Da
  • Monoisotopic mass330.148071 Da
  • ChemSpider ID2814888

More details:

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

1H-Isoindol-1-one, 2,3-dihydro-2-(3-pyridinylmethyl)-3-[(3-pyridinylmethyl)amino]- [ACD/Index Name]
2-(3-Pyridinylmethyl)-3-[(3-pyridinylmethyl)amino]-1-isoindolinon [German] [ACD/IUPAC Name]
2-(3-Pyridinylmethyl)-3-[(3-pyridinylmethyl)amino]-1-isoindolinone [ACD/IUPAC Name]
2-(3-Pyridinylméthyl)-3-[(3-pyridinylméthyl)amino]-1-isoindolinone [French] [ACD/IUPAC Name]
2-(Pyridin-3-ylmethyl)-3-[(pyridin-3-ylmethyl)amino]isoindolin-1-one
Isoindol-1-one, 2-pyridin-3-ylmethyl-3-[(pyridin-3-ylmethyl)amino]-2,3-dihydro-
2-(3-pyridylmethyl)-3-[(3-pyridylmethyl)amino]isoindolin-1-one
2-(pyridin-3-ylmethyl)-3-(pyridin-3-ylmethylamino)-3H-isoindol-1-one
2-(pyridin-3-ylmethyl)-3-[(pyridin-3-ylmethyl)amino]-2,3-dihydro-1H-isoindol-1-one
2-Pyridin-3-ylmethyl-3-[(pyridin-3-ylmethyl)-amino]-2,3-dihydro-isoindol-1-one
More...

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

A3130/0132376 [DBID]
AJ-292/41694878 [DBID]
EU-0082370 [DBID]
TimTec1_004743 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 567.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 297.3±30.1 °C
Index of Refraction: 1.681
Molar Refractivity: 95.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.30
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 3.23
ACD/KOC (pH 5.5): 71.68
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 4.83
ACD/KOC (pH 7.4): 107.20
Polar Surface Area: 58 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 68.4±5.0 dyne/cm
Molar Volume: 253.5±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) =  0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-010  (Modified Grain method)
    Subcooled liquid VP: 1.79E-008 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):  4613
       log Kow used: 0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1608.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.555E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.28  (KowWin est)
  Log Kaw used:  -15.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6451
   Biowin2 (Non-Linear Model)     :   0.2391
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0109  (months      )
   Biowin4 (Primary Survey Model) :   3.5823  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2004
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6009
 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):  2.39E-006 Pa (1.79E-008 mm Hg)
  Log Koa (Koawin est  ): 16.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26 
       Octanol/air (Koa) model:  3.66E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.9135 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.026E+005
      Log Koc:  5.481 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.411E+014  hours   (1.421E+013 days)
    Half-Life from Model Lake : 3.721E+015  hours   (1.55E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.55e-009       1.78         1000       
   Water     48.1            1.44e+003    1000       
   Soil      51.8            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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