ChemSpider 2D Image | 9-Chloro-2'-(4-chlorophenyl)-5'-methyl-3-(2-pyrimidinyl)-2,3,4,4a-tetrahydro-1H,6H-spiro[pyrazino[1,2-a]quinoline-5,4'-pyrazol]-3'(2'H)-one | C25H22Cl2N6O

9-Chloro-2'-(4-chlorophenyl)-5'-methyl-3-(2-pyrimidinyl)-2,3,4,4a-tetrahydro-1H,6H-spiro[pyrazino[1,2-a]quinoline-5,4'-pyrazol]-3'(2'H)-one

  • Molecular FormulaC25H22Cl2N6O
  • Average mass493.388 Da
  • Monoisotopic mass492.123230 Da
  • ChemSpider ID18489756

More details:

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

9-Chloro-2'-(4-chlorophenyl)-5'-methyl-3-(2-pyrimidinyl)-2,3,4,4a-tetrahydro-1H,6H-spiro[pyrazino[1,2-a]quinoline-5,4'-pyrazol]-3'(2'H)-one [ACD/IUPAC Name]
Spiro[1H-pyrazino[1,2-a]quinoline-5(6H),4'-[4H]pyrazol]-3'(2'H)-one, 9-chloro-2'-(4-chlorophenyl)-2,3,4,4a-tetrahydro-5'-methyl-3-(2-pyrimidinyl)- [ACD/Index Name]
9-chloro-1'-(4-chlorophenyl)-3'-methyl-3-(pyrimidin-2-yl)-2,3,4,4a-tetrahydro-1H,6H-spiro[pyrazino[1,2-a]quinoline-5,4'-pyrazol]-5'(1'H)-one
9-chloro-2'-(4-chlorophenyl)-5'-methyl-3-(pyrimidin-2-yl)-2,3,4,4a-tetrahydro-1H,6H-spiro[pyrazino[1,2-a]quinoline-5,4'-pyrazol]-3'(2'H)-one

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

Density: 1.5±0.1 g/cm3
Boiling Point: 749.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.3±3.0 kJ/mol
Flash Point: 407.1±35.7 °C
Index of Refraction: 1.745
Molar Refractivity: 133.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2549.92
ACD/KOC (pH 5.5): 9103.80
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 3010.16
ACD/KOC (pH 7.4): 10746.95
Polar Surface Area: 65 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 60.9±7.0 dyne/cm
Molar Volume: 330.4±7.0 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) =  6.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-014  (Modified Grain method)
    Subcooled liquid VP: 1.06E-011 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):  0.002443
       log Kow used: 6.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00034596 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.076E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.45  (KowWin est)
  Log Kaw used:  -11.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3920
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8991  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.0072  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7469
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9287
 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):  1.41E-009 Pa (1.06E-011 mm Hg)
  Log Koa (Koawin est  ): 18.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+003 
       Octanol/air (Koa) model:  3.48E+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 = 268.9250 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.637 Min
   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    :  2.139E+006
      Log Koc:  6.330 

 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 = 4.267 (BCF = 1.851e+004)
       log Kow used: 6.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.67E+010  hours   (1.113E+009 days)
    Half-Life from Model Lake : 2.913E+011  hours   (1.214E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.36  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.59  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       0.00277         0.954        1000       
   Water     0.985           4.32e+003    1000       
   Soil      47.7            8.64e+003    1000       
   Sediment  51.3            3.89e+004    0          
     Persistence Time: 1.12e+004 hr

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