ChemSpider 2D Image | 9'-Chloro-3'-(2,3-dimethylphenyl)-2,2-dimethyl-2',3',4',4a'-tetrahydro-1'H,6'H-spiro[1,3-dioxane-5,5'-pyrazino[1,2-a]quinoline]-4,6-dione | C25H27ClN2O4

9'-Chloro-3'-(2,3-dimethylphenyl)-2,2-dimethyl-2',3',4',4a'-tetrahydro-1'H,6'H-spiro[1,3-dioxane-5,5'-pyrazino[1,2-a]quinoline]-4,6-dione

  • Molecular FormulaC25H27ClN2O4
  • Average mass454.946 Da
  • Monoisotopic mass454.165924 Da
  • ChemSpider ID4058882

More details:

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

9'-Chloro-3'-(2,3-dimethylphenyl)-2,2-dimethyl-2',3',4',4a'-tetrahydro-1'H,6'H-spiro[1,3-dioxane-5,5'-pyrazino[1,2-a]quinoline]-4,6-dione [ACD/IUPAC Name]
Spiro[1,3-dioxane-5,5'(6'H)-[1H]pyrazino[1,2-a]quinoline]-4,6-dione, 9'-chloro-3'-(2,3-dimethylphenyl)-2',3',4',4'a-tetrahydro-2,2-dimethyl- [ACD/Index Name]
spiro[2,2-dimethyl-1,3-dioxane-4,6-dione-5,5'-(9'-chloro-3'-(2'',3''-dimethylphenyl)-2',3',4',4a',5',6'-hexahydro-1'H-pyrazino[1',2'-a']quinoline)]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 715.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.6±3.0 kJ/mol
Flash Point: 386.5±32.9 °C
Index of Refraction: 1.647
Molar Refractivity: 121.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1002.84
ACD/KOC (pH 5.5): 4107.46
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1841.03
ACD/KOC (pH 7.4): 7540.53
Polar Surface Area: 59 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 60.8±5.0 dyne/cm
Molar Volume: 335.2±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) =  9.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-013  (Modified Grain method)
    Subcooled liquid VP: 8.65E-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):  0.0001203
       log Kow used: 9.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3496 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.224E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.45  (KowWin est)
  Log Kaw used:  -11.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0989
   Biowin2 (Non-Linear Model)     :   0.0202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2175  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5287  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2311
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5032
 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):  1.15E-008 Pa (8.65E-011 mm Hg)
  Log Koa (Koawin est  ): 20.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  260 
       Octanol/air (Koa) model:  1.83E+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 = 343.6160 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.412 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.253330 E-17 cm3/molecule-sec
      Half-Life =     0.914 Days (at 7E11 mol/cm3)
      Half-Life =     21.945 Hrs
   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    :  2.694E+004
      Log Koc:  4.430 

 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 = 1.454 (BCF = 28.47)
       log Kow used: 9.45 (estimated)

 Volatilization from Water:
    Henry LC:  9.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.349E+010  hours   (5.619E+008 days)
    Half-Life from Model Lake : 1.471E+011  hours   (6.13E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00102         0.723        1000       
   Water     0.638           4.32e+003    1000       
   Soil      48.3            8.64e+003    1000       
   Sediment  51              3.89e+004    0          
     Persistence Time: 1.33e+004 hr

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