ChemSpider 2D Image | 2,6-Bis(4-isopropylphenyl)-4,4-dimethyl-3,5-dinitropiperidine | C25H33N3O4

2,6-Bis(4-isopropylphenyl)-4,4-dimethyl-3,5-dinitropiperidine

  • Molecular FormulaC25H33N3O4
  • Average mass439.547 Da
  • Monoisotopic mass439.247101 Da
  • ChemSpider ID2862118

More details:

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

2,6-Bis(4-isopropylphenyl)-4,4-dimethyl-3,5-dinitropiperidin [German] [ACD/IUPAC Name]
2,6-Bis(4-isopropylphenyl)-4,4-dimethyl-3,5-dinitropiperidine [ACD/IUPAC Name]
2,6-Bis(4-isopropylphényl)-4,4-diméthyl-3,5-dinitropipéridine [French] [ACD/IUPAC Name]
Piperidine, 4,4-dimethyl-2,6-bis[4-(1-methylethyl)phenyl]-3,5-dinitro- [ACD/Index Name]
1005041-19-9 [RN]
2,6-bis[4-(methylethyl)phenyl]-4,4-dimethyl-3,5-dinitropiperidine
4,4-dimethyl-3,5-dinitro-2,6-bis(4-propan-2-ylphenyl)piperidine
4,4-dimethyl-3,5-dinitro-2,6-bis[4-(propan-2-yl)phenyl]piperidine

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

A3104/0131431 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 572.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 299.8±30.1 °C
Index of Refraction: 1.578
Molar Refractivity: 125.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.47
ACD/LogD (pH 5.5): 5.43
ACD/BCF (pH 5.5): 7380.47
ACD/KOC (pH 5.5): 18971.82
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 228.21
ACD/KOC (pH 7.4): 586.63
Polar Surface Area: 104 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 377.2±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-019  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  0.5815
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.136E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -20.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6170
   Biowin2 (Non-Linear Model)     :   0.0626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8882  (months      )
   Biowin4 (Primary Survey Model) :   2.9649  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4528
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0171
 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):  1.96E-014 Pa (1.47E-016 mm Hg)
  Log Koa (Koawin est  ): 25.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E+008 
       Octanol/air (Koa) model:  2.68E+012 
   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 =  68.1604 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.883 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    :  3.679E+007
      Log Koc:  7.566 

 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 = 2.984 (BCF = 964.3)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.103E+018  hours   (3.793E+017 days)
    Half-Life from Model Lake : 9.931E+019  hours   (4.138E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       7.86e-006       3.77         1000       
   Water     6.93            1.44e+003    1000       
   Soil      80.1            2.88e+003    1000       
   Sediment  13              1.3e+004     0          
     Persistence Time: 3.28e+003 hr

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