ChemSpider 2D Image | 2-Chloro-5-[(2,4,4-trimethyl-1-cyclohexen-1-yl)methyl]-1(5H)-phenazinone | C22H23ClN2O

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

  • Molecular FormulaC22H23ClN2O
  • Average mass366.884 Da
  • Monoisotopic mass366.149902 Da
  • ChemSpider ID170448

More details:

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

1(5H)-Phenazinone, 2-chloro-5-[(2,4,4-trimethyl-1-cyclohexen-1-yl)methyl]- [ACD/Index Name]
2-Chlor-5-[(2,4,4-trimethyl-1-cyclohexen-1-yl)methyl]-1(5H)-phenazinon [German] [ACD/IUPAC Name]
2-Chloro-5-[(2,4,4-trimethyl-1-cyclohexen-1-yl)methyl]-1(5H)-phenazinone [ACD/IUPAC Name]
2-Chloro-5-[(2,4,4-triméthyl-1-cyclohexén-1-yl)méthyl]-1(5H)-phénazinone [French] [ACD/IUPAC Name]
1(5H)-PHENAZINONE,2-CHLORO-5-[(2,4,4-TRIMETHYL-1-CYCLOHEXEN-1-YL)METHYL]-
123313-61-1 [RN]
2-CHLORO-5-[(2,4,4-TRIMETHYLCYCLOHEX-1-EN-1-YL)METHYL]-1,5-DIHYDROPHENAZIN-1-ONE
2-CHLORO-5-[(2,4,4-TRIMETHYLCYCLOHEX-1-EN-1-YL)METHYL]PHENAZIN-1-ONE
WS 9659 B
WS-9659 B
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 500.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 256.7±32.9 °C
Index of Refraction: 1.633
Molar Refractivity: 106.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 5375.57
ACD/KOC (pH 5.5): 16286.21
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 5376.00
ACD/KOC (pH 7.4): 16287.52
Polar Surface Area: 33 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 43.8±7.0 dyne/cm
Molar Volume: 297.4±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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-009  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  0.02546
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022804 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.101E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -4.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0791
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7258  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7541  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1227
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0811
 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):  2.36E-005 Pa (1.77E-007 mm Hg)
  Log Koa (Koawin est  ): 11.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.127 
       Octanol/air (Koa) model:  0.0298 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.821 
       Mackay model           :  0.91 
       Octanol/air (Koa) model:  0.704 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.9722 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.773 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   576.828308 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      2.861 Min
   Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.099E+004
      Log Koc:  4.613 

 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 = 4.064 (BCF = 1.159e+004)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3596  hours   (149.8 days)
    Half-Life from Model Lake : 3.939E+004  hours   (1641 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  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       0.000239        0.0463       1000       
   Water     1.33            4.32e+003    1000       
   Soil      44.7            8.64e+003    1000       
   Sediment  54              3.89e+004    0          
     Persistence Time: 9.3e+003 hr

Click to predict properties on the Chemicalize site


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