ChemSpider 2D Image | 2,2'-(3,3'-Dimethyl-4,4'-biphenyldiyl)bis(2-azaspiro[4.4]nonane-1,3-dione) | C30H32N2O4

2,2'-(3,3'-Dimethyl-4,4'-biphenyldiyl)bis(2-azaspiro[4.4]nonane-1,3-dione)

  • Molecular FormulaC30H32N2O4
  • Average mass484.586 Da
  • Monoisotopic mass484.236206 Da
  • ChemSpider ID291201

More details:






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

2,2'-(3,3'-Dimethyl-4,4'-biphenyldiyl)bis(2-azaspiro[4.4]nonan-1,3-dion) [German] [ACD/IUPAC Name]
2,2'-(3,3'-Dimethyl-4,4'-biphenyldiyl)bis(2-azaspiro[4.4]nonane-1,3-dione) [ACD/IUPAC Name]
2,2'-(3,3'-Diméthyl-4,4'-biphényldiyl)bis(2-azaspiro[4.4]nonane-1,3-dione) [French] [ACD/IUPAC Name]
2-Azaspiro[4.4]nonane-1,3-dione, 2,2'-(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis- [ACD/Index Name]
78045-48-4 [RN]
8-[4-[4-(7,9-dioxo-8-azaspiro[4.4]nonan-8-yl)-3-methylphenyl]- 2-methylphenyl]-8-azaspiro[4.4]nonane-7,9-dione
MLS000757040

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

NSC308835 [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: 779.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.5±3.0 kJ/mol
Flash Point: 364.3±25.2 °C
Index of Refraction: 1.657
Molar Refractivity: 134.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 163.74
ACD/KOC (pH 5.5): 1338.13
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 163.74
ACD/KOC (pH 7.4): 1338.14
Polar Surface Area: 75 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 64.6±5.0 dyne/cm
Molar Volume: 366.7±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  792.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-019  (Modified Grain method)
    Subcooled liquid VP: 5.15E-016 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):  0.3388
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00022778 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.920E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -13.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2583
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5543  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7046  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2648
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3486
 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):  6.87E-014 Pa (5.15E-016 mm Hg)
  Log Koa (Koawin est  ): 17.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.37E+007 
       Octanol/air (Koa) model:  1.75E+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 =  40.6037 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.161 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    :  2.475E+007
      Log Koc:  7.394 

 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 = 2.387 (BCF = 243.7)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.682E+012  hours   (1.534E+011 days)
    Half-Life from Model Lake : 4.017E+013  hours   (1.674E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.0424          6.32         1000       
   Water     5.75            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  2.53            3.89e+004    0          
     Persistence Time: 5.21e+003 hr




                    

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