ChemSpider 2D Image | (3S)-2-(7-Chloro-1,8-naphthyridin-2-yl)-3-[2-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]-1-isoindolinone | C25H23ClN4O4

(3S)-2-(7-Chloro-1,8-naphthyridin-2-yl)-3-[2-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]-1-isoindolinone

  • Molecular FormulaC25H23ClN4O4
  • Average mass478.927 Da
  • Monoisotopic mass478.140778 Da
  • ChemSpider ID8066940

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-2-(7-Chlor-1,8-naphthyridin-2-yl)-3-[2-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]-1-isoindolinon [German] [ACD/IUPAC Name]
(3S)-2-(7-Chloro-1,8-naphthyridin-2-yl)-3-[2-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]-1-isoindolinone [ACD/IUPAC Name]
(3S)-2-(7-Chloro-1,8-naphtyridin-2-yl)-3-[2-(1,4-dioxa-8-azaspiro[4.5]déc-8-yl)-2-oxoéthyl]-1-isoindolinone [French] [ACD/IUPAC Name]
1H-Isoindol-1-one, 2-(7-chloro-1,8-naphthyridin-2-yl)-3-[2-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]-2,3-dihydro-, (3S)- [ACD/Index Name]
103255-66-9 [RN]
pazinaclone
UNII-MHK03047IJ

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

Density: 1.5±0.1 g/cm3
Boiling Point: 712.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 384.7±32.9 °C
Index of Refraction: 1.709
Molar Refractivity: 125.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.99
ACD/KOC (pH 5.5): 620.67
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.99
ACD/KOC (pH 7.4): 620.77
Polar Surface Area: 85 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 78.8±5.0 dyne/cm
Molar Volume: 321.9±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-015  (Modified Grain method)
    Subcooled liquid VP: 1.74E-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):  1.133
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3083 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.162E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -17.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1212
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5963  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2293  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1589
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9751
 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):  2.32E-010 Pa (1.74E-012 mm Hg)
  Log Koa (Koawin est  ): 21.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+004 
       Octanol/air (Koa) model:  4.8E+008 
   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 =  68.0181 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.887 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    :  3.158E+004
      Log Koc:  4.499 

 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 = 1.947 (BCF = 88.44)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.714E+016  hours   (1.547E+015 days)
    Half-Life from Model Lake : 4.052E+017  hours   (1.688E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       6.75e-008       3.78         1000       
   Water     4.96            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.456           3.89e+004    0          
     Persistence Time: 7.49e+003 hr

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