ChemSpider 2D Image | 1',2,2-Trimethyl-6'-nitro-1',4'-dihydro-2'H-spiro[1,3-dioxane-5,3'-quinoline]-4,6-dione | C15H16N2O6

1',2,2-Trimethyl-6'-nitro-1',4'-dihydro-2'H-spiro[1,3-dioxane-5,3'-quinoline]-4,6-dione

  • Molecular FormulaC15H16N2O6
  • Average mass320.297 Da
  • Monoisotopic mass320.100830 Da
  • ChemSpider ID3808368

More details:






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

1',2,2-Trimethyl-6'-nitro-1',4'-dihydro-2'H-spiro[1,3-dioxane-5,3'-quinoline]-4,6-dion [German] [ACD/IUPAC Name]
1',2,2-Trimethyl-6'-nitro-1',4'-dihydro-2'H-spiro[1,3-dioxane-5,3'-quinoline]-4,6-dione [ACD/IUPAC Name]
1',2,2-Triméthyl-6'-nitro-1',4'-dihydro-2'H-spiro[1,3-dioxane-5,3'-quinoline]-4,6-dione [French] [ACD/IUPAC Name]
Spiro[1,3-dioxane-5,3'(2'H)-quinoline]-4,6-dione, 1',4'-dihydro-1',2,2-trimethyl-6'-nitro- [ACD/Index Name]
1,12,12-trimethyl-6-nitrospiro[1,2,3,4-tetrahydroquinoline-3,5'-1,3-dioxane]-14,16-dione
1',2,2-trimethyl-6'-nitrospiro[1,3-dioxane-5,3'-2,4-dihydroquinoline]-4,6-dione
696638-93-4 [RN]
c15h16n2o6

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

A3402/0144237 [DBID]
ZINC04622654 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 620.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 329.1±31.5 °C
Index of Refraction: 1.610
Molar Refractivity: 78.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.39
ACD/KOC (pH 5.5): 185.91
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.39
ACD/KOC (pH 7.4): 185.91
Polar Surface Area: 102 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 224.8±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) =  6.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-010  (Modified Grain method)
    Subcooled liquid VP: 4.15E-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):  0.006449
       log Kow used: 6.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.336 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.24E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.006E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.76  (KowWin est)
  Log Kaw used:  -10.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1199
   Biowin2 (Non-Linear Model)     :   0.2726
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8483  (months      )
   Biowin4 (Primary Survey Model) :   3.0717  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2994
   Biowin6 (MITI Non-Linear Model):   0.0231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5444
 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):  5.53E-006 Pa (4.15E-008 mm Hg)
  Log Koa (Koawin est  ): 17.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.542 
       Octanol/air (Koa) model:  4.78E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.7474 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.591 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  101.9
      Log Koc:  2.008 

 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 = 4.503 (BCF = 3.182e+004)
       log Kow used: 6.76 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.447E+009  hours   (6.03E+007 days)
    Half-Life from Model Lake : 1.579E+010  hours   (6.579E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.93  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       5e-005          7.18         1000       
   Water     1.4             1.44e+003    1000       
   Soil      43.7            2.88e+003    1000       
   Sediment  54.9            1.3e+004     0          
     Persistence Time: 6.01e+003 hr




                    

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