ChemSpider 2D Image | Pagoclone | C23H22ClN3O2

Pagoclone

  • Molecular FormulaC23H22ClN3O2
  • Average mass407.893 Da
  • Monoisotopic mass407.140045 Da
  • ChemSpider ID116335

More details:

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

(+)-2-(7-Chloro-1,8-naphthyridin-2-yl)-2,3-dihydro-3-(5-methyl-2-oxohexyl)-1H-isoindol-1-one
(+)-2-(7-Chloro-1,8-naphthyridin-2-yl)-3-(5-methyl-2-oxohexyl)phthalimidine
(+)-RP 59037
133737-32-3 [RN]
1H-Isoindol-1-one, 2-(7-chloro-1,8-naphthyridin-2-yl)-2,3-dihydro-3-(5-methyl-2-oxohexyl)- [ACD/Index Name]
1H-Isoindol-1-one, 2-(7-chloro-1,8-naphthyridin-2-yl)-2,3-dihydro-3-(5-methyl-2-oxohexyl)-, (+)-
2-(7-Chlor-1,8-naphthyridin-2-yl)-3-(5-methyl-2-oxohexyl)-1-isoindolinon [German] [ACD/IUPAC Name]
2-(7-Chloro-1,8-naphthyridin-2-yl)-3-(5-methyl-2-oxohexyl)-1-isoindolinone [ACD/IUPAC Name]
2-(7-Chloro-1,8-naphthyridin-2-yl)-3-(5-methyl-2-oxohexyl)isoindolin-1-one
2-(7-Chloro-1,8-naphtyridin-2-yl)-3-(5-méthyl-2-oxohexyl)-1-isoindolinone [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

38VAG2SA33 [DBID]
7400 [DBID]
IP 456 [DBID]
RP 62955 [DBID]
UNII:38VAG2SA33 [DBID]
CI-1043 [DBID]
D02616 [DBID]
IP-456 [DBID]
RP 59037 [DBID]
RP-59037 [DBID]
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 582.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 305.9±30.1 °C
    Index of Refraction: 1.626
    Molar Refractivity: 113.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.23
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1741.87
    ACD/KOC (pH 5.5): 7269.38
    ACD/LogD (pH 7.4): 4.57
    ACD/BCF (pH 7.4): 1742.14
    ACD/KOC (pH 7.4): 7270.51
    Polar Surface Area: 63 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 320.4±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) =  4.76
    Log Kow (Exper. database match) =  4.80
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-012  (Modified Grain method)
    Subcooled liquid VP: 6.08E-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):  0.2177
       log Kow used: 4.80 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.113 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.558E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (exp database)
  Log Kaw used:  -14.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5879
   Biowin2 (Non-Linear Model)     :   0.0717
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0145  (months      )
   Biowin4 (Primary Survey Model) :   3.2771  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0964
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5033
 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):  8.11E-008 Pa (6.08E-010 mm Hg)
  Log Koa (Koawin est  ): 18.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37 
       Octanol/air (Koa) model:  1.91E+006 
   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 =  34.6489 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.704 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.892E+005
      Log Koc:  5.461 

 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 = 2.996 (BCF = 990.8)
       log Kow used: 4.80 (expkow database)

 Volatilization from Water:
    Henry LC:  1.99E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.942E+012  hours   (2.476E+011 days)
    Half-Life from Model Lake : 6.482E+013  hours   (2.701E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       1.95e-006       7.41         1000       
   Water     6.87            1.44e+003    1000       
   Soil      79.7            2.88e+003    1000       
   Sediment  13.5            1.3e+004     0          
     Persistence Time: 3.3e+003 hr

    Click to predict properties on the Chemicalize site


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