ChemSpider 2D Image | fluacizine | C20H21F3N2OS

fluacizine

  • Molecular FormulaC20H21F3N2OS
  • Average mass394.454 Da
  • Monoisotopic mass394.132660 Da
  • ChemSpider ID141910

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

10-(3-(Diethylamino)propionyl)-2-(trifluoromethyl)phenothiazine
10-(N,N-Diethyl-b-alanyl)-2-(trifluoromethyl)phenothiazine
10-[3-(Diethylamino)-1-oxopropyl]-2-(trifluoromethyl)-10H-phenothiazine
1-Propanone, 3-(diethylamino)-1-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]- [ACD/Index Name]
2-(Trifluoromethyl)-10-(N,N-diethyl-β-alanyl)phenothiazine
2999
3-(Diethylamino)-1-[2-(trifluormethyl)-10H-phenothiazin-10-yl]-1-propanon [German] [ACD/IUPAC Name]
3-(Diethylamino)-1-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]-1-propanone [ACD/IUPAC Name]
3-(Diéthylamino)-1-[2-(trifluorométhyl)-10H-phénothiazin-10-yl]-1-propanone [French] [ACD/IUPAC Name]
3-(diethylamino)-1-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv1_028627 [DBID]
ChemDivAM_000994 [DBID]
EU-0009757 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 528.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 273.5±30.1 °C
Index of Refraction: 1.569
Molar Refractivity: 102.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 3.64
ACD/KOC (pH 5.5): 11.90
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 32.94
ACD/KOC (pH 7.4): 107.73
Polar Surface Area: 49 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 311.2±3.0 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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-009  (Modified Grain method)
    Subcooled liquid VP: 3.2E-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):  0.08941
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.97363 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.222E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -9.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0442
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5055  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9217  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1114
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5298
 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):  4.27E-005 Pa (3.2E-007 mm Hg)
  Log Koa (Koawin est  ): 13.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0703 
       Octanol/air (Koa) model:  7.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.717 
       Mackay model           :  0.849 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.3922 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.091 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.783 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.111E+005
      Log Koc:  5.493 

 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 = 2.419 (BCF = 262.3)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.373E+008  hours   (5.72E+006 days)
    Half-Life from Model Lake : 1.498E+009  hours   (6.24E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       6.44e-005       4.18         1000       
   Water     4               4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  1.96            3.89e+004    0          
     Persistence Time: 8.15e+003 hr




                    

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