ChemSpider 2D Image | (E)-Clofazimine | C27H22Cl2N4

(E)-Clofazimine

  • Molecular FormulaC27H22Cl2N4
  • Average mass473.396 Da
  • Monoisotopic mass472.122162 Da
  • ChemSpider ID2692
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-Clofazimine
(3E)-N,5-Bis(4-chlorophenyl)-3-(isopropylimino)-3,5-dihydro-2-phenazinamine [ACD/IUPAC Name]
(3E)-N,5-Bis(4-chlorophényl)-3-(isopropylimino)-3,5-dihydro-2-phénazinamine [French] [ACD/IUPAC Name]
(3E)-N,5-Bis(4-chlorophenyl)-3-(isopropylimino)-3,5-dihydrophenazin-2-amine
(3E)-N,5-bis(4-chlorophenyl)-3-(propan-2-ylimino)-3,5-dihydrophenazin-2-amine
(3E)-N,5-Bis(4-chlorphenyl)-3-(isopropylimino)-3,5-dihydro-2-phenazinamin [German] [ACD/IUPAC Name]
2-(4-Chloroanilino)-3-isopropylimino-5-(4-chlorophenyl)-3,5-dihydrophenazine
217-980-2 [EINECS]
2248
2-p-Chloroanilino-5-p-chlorophenyl-3,5-dihydro-3-isopropyliminophenazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B 663 [DBID]
DRG 0067 [DBID]
AIDS007314 [DBID]
AIDS-007314 [DBID]
B-663 [DBID]
BRN 0060420 [DBID]
C06915 [DBID]
C8895_SIGMA [DBID]
D00278 [DBID]
DRG-0067 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 566.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 296.7±30.1 °C
Index of Refraction: 1.667
Molar Refractivity: 136.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.26
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 2704.67
ACD/KOC (pH 5.5): 2702.31
ACD/LogD (pH 7.4): 5.78
ACD/BCF (pH 7.4): 5829.00
ACD/KOC (pH 7.4): 5823.92
Polar Surface Area: 40 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 47.1±7.0 dyne/cm
Molar Volume: 366.1±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) =  7.55
    Log Kow (Exper. database match) =  7.66
       Exper. Ref:  Quigley,JM et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-012  (Modified Grain method)
    MP  (exp database):  210-212 deg C
    Subcooled liquid VP: 3.7E-010 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):  0.0003042
       log Kow used: 7.66 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5046e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.232E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.66  (exp database)
  Log Kaw used:  -8.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2817
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3500  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4377  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8653
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9383
 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):  4.93E-008 Pa (3.7E-010 mm Hg)
  Log Koa (Koawin est  ): 16.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  60.8 
       Octanol/air (Koa) model:  7.62E+003 
   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 = 136.2554 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.942 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    :  1.235E+008
      Log Koc:  8.092 

 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 = 3.906 (BCF = 8050)
       log Kow used: 7.66 (expkow database)

 Volatilization from Water:
    Henry LC:  3.6E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.539E+007  hours   (1.474E+006 days)
    Half-Life from Model Lake :  3.86E+008  hours   (1.608E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00637         1.84         1000       
   Water     0.736           4.32e+003    1000       
   Soil      42.3            8.64e+003    1000       
   Sediment  57              3.89e+004    0          
     Persistence Time: 1.13e+004 hr




                    

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