ChemSpider 2D Image | 3',5'-Bis(2-methyl-2-propanyl)-6-nitro-2-(4-nitrophenyl)-4H,4'H-spiro[1,4-benzoxazine-3,1'-cyclohexa[2,5]dien]-4'-one | C27H29N3O6

3',5'-Bis(2-methyl-2-propanyl)-6-nitro-2-(4-nitrophenyl)-4H,4'H-spiro[1,4-benzoxazine-3,1'-cyclohexa[2,5]dien]-4'-one

  • Molecular FormulaC27H29N3O6
  • Average mass491.536 Da
  • Monoisotopic mass491.205627 Da
  • ChemSpider ID2368325

More details:

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

3',5'-Bis(2-methyl-2-propanyl)-6-nitro-2-(4-nitrophenyl)-4H,4'H-spiro[1,4-benzoxazine-3,1'-cyclohexa[2,5]dien]-4'-one [ACD/IUPAC Name]
Spiro[2H-1,4-benzoxazine-3(4H),1'-cyclohexa[2,5]dien]-4'-one, 3',5'-bis(1,1-dimethylethyl)-6-nitro-2-(4-nitrophenyl)- [ACD/Index Name]
(2R)-2',6'-ditert-butyl-6-nitro-2-(4-nitrophenyl)spiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one
2',6'-ditert-butyl-6-nitro-2-(4-nitrophenyl)-3,4-dihydrospiro(2H-[1,4]benzoxazine-3,4'-[2,5]cyclohexadiene)-1'-one
2',6'-ditert-butyl-6-nitro-2-(4-nitrophenyl)spiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one
331945-11-0 [RN]
6-nitro-2-(4-nitrophenyl)-3,4-dihydro-2',6'-ditert-butyl-1'-oxospiro[2H-1,4-benzoxazine-3,4'-[2,5]-cyclohexadiene]
AC1MJLNW
AGN-PC-0K8L54
AKOS000671496
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11378054 [DBID]
BAS 00656292 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 641.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.7±3.0 kJ/mol
    Flash Point: 342.0±31.5 °C
    Index of Refraction: 1.628
    Molar Refractivity: 133.8±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.28
    ACD/LogD (pH 5.5): 6.83
    ACD/BCF (pH 5.5): 92074.22
    ACD/KOC (pH 5.5): 124425.45
    ACD/LogD (pH 7.4): 6.83
    ACD/BCF (pH 7.4): 92074.32
    ACD/KOC (pH 7.4): 124425.58
    Polar Surface Area: 130 Å2
    Polarizability: 53.0±0.5 10-24cm3
    Surface Tension: 57.9±5.0 dyne/cm
    Molar Volume: 377.0±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.95E-014  (Modified Grain method)
    Subcooled liquid VP: 3.43E-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):  0.001457
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.623e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.529E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -13.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7433
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9218  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4080  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7046
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3458
 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):  4.57E-009 Pa (3.43E-011 mm Hg)
  Log Koa (Koawin est  ): 20.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  656 
       Octanol/air (Koa) model:  3.98E+007 
   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 =  81.3708 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.577 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 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    :  2.543E+005
      Log Koc:  5.405 

 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 = 4.129 (BCF = 1.346e+004)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.619E+012  hours   (1.925E+011 days)
    Half-Life from Model Lake : 5.039E+013  hours   (2.1E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.24  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       1.33e-005       3.03         1000       
   Water     0.944           4.32e+003    1000       
   Soil      57.3            8.64e+003    1000       
   Sediment  41.7            3.89e+004    0          
     Persistence Time: 1.37e+004 hr

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