ChemSpider 2D Image | 5-[(2,4,4-Trimethyl-1-cyclohexen-1-yl)methyl]-1(5H)-phenazinone | C22H24N2O

5-[(2,4,4-Trimethyl-1-cyclohexen-1-yl)methyl]-1(5H)-phenazinone

  • Molecular FormulaC22H24N2O
  • Average mass332.439 Da
  • Monoisotopic mass332.188873 Da
  • ChemSpider ID114756

More details:

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

1(5H)-Phenazinone, 5-[(2,4,4-trimethyl-1-cyclohexen-1-yl)methyl]- [ACD/Index Name]
5-[(2,4,4-Trimethyl-1-cyclohexen-1-yl)methyl]-1(5H)-phenazinon [German] [ACD/IUPAC Name]
5-[(2,4,4-Trimethyl-1-cyclohexen-1-yl)methyl]-1(5H)-phenazinone [ACD/IUPAC Name]
5-[(2,4,4-Triméthyl-1-cyclohexén-1-yl)méthyl]-1(5H)-phénazinone [French] [ACD/IUPAC Name]
1(5H)-Phenazinone, 5-((2,4,4-trimethyl-1-cyclohexen-1-yl)methyl)-
1(5H)-Phenazinone,5-[(2,4,4-trimethyl-1-cyclohexen-1-yl)methyl]-
122228-60-8 [RN]
5-((2,4,4-Trimethyl-1-cyclohexen-1-yl)methyl)-1(5H)-phenazinone
5-[(2,4,4-TRIMETHYLCYCLOHEX-1-EN-1-YL)METHYL]-1,5-DIHYDROPHENAZIN-1-ONE
5-[(2,4,4-TRIMETHYLCYCLOHEX-1-EN-1-YL)METHYL]PHENAZIN-1-ONE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 491.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 250.9±31.5 °C
Index of Refraction: 1.623
Molar Refractivity: 101.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2357.35
ACD/KOC (pH 5.5): 9022.86
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2361.74
ACD/KOC (pH 7.4): 9039.66
Polar Surface Area: 33 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 42.7±7.0 dyne/cm
Molar Volume: 288.2±7.0 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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.47E-009  (Modified Grain method)
    Subcooled liquid VP: 4.53E-007 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):  0.1082
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.079779 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.424E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -4.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2069
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9751  (months      )
   Biowin4 (Primary Survey Model) :   2.9044  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0151
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1399
 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):  6.04E-005 Pa (4.53E-007 mm Hg)
  Log Koa (Koawin est  ): 10.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0497 
       Octanol/air (Koa) model:  0.00679 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.642 
       Mackay model           :  0.799 
       Octanol/air (Koa) model:  0.352 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.0882 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   577.522461 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      2.857 Min
   Fraction sorbed to airborne particulates (phi): 0.721 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.479E+004
      Log Koc:  4.394 

 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 = 3.685 (BCF = 4841)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2467  hours   (102.8 days)
    Half-Life from Model Lake : 2.707E+004  hours   (1128 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       0.000679        0.0456       1000       
   Water     4.35            1.44e+003    1000       
   Soil      42.9            2.88e+003    1000       
   Sediment  52.7            1.3e+004     0          
     Persistence Time: 3.23e+003 hr

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