ChemSpider 2D Image | 10-(4-chlorobutyl)-1,3,4-trifluoro-2-nitrophenothiazine | C16H12ClF3N2O2S

10-(4-chlorobutyl)-1,3,4-trifluoro-2-nitrophenothiazine

  • Molecular FormulaC16H12ClF3N2O2S
  • Average mass388.792 Da
  • Monoisotopic mass388.026001 Da
  • ChemSpider ID342019

More details:

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

10-(4-Chlorbutyl)-1,3,4-trifluor-2-nitro-10H-phenothiazin [German] [ACD/IUPAC Name]
10-(4-Chlorobutyl)-1,3,4-trifluoro-2-nitro-10H-phenothiazine [ACD/IUPAC Name]
10-(4-Chlorobutyl)-1,3,4-trifluoro-2-nitro-10H-phénothiazine [French] [ACD/IUPAC Name]
10-(4-chlorobutyl)-1,3,4-trifluoro-2-nitrophenothiazine
10H-Phenothiazine, 10-(4-chlorobutyl)-1,3,4-trifluoro- 2-nitro-
10H-Phenothiazine, 10-(4-chlorobutyl)-1,3,4-trifluoro-2-nitro- [ACD/Index Name]

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

AIDS147624 [DBID]
AIDS-147624 [DBID]
NCI60_027654 [DBID]
NSC677398 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 519.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 267.9±30.1 °C
Index of Refraction: 1.607
Molar Refractivity: 90.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 5.88
ACD/BCF (pH 5.5): 17264.25
ACD/KOC (pH 5.5): 37543.72
ACD/LogD (pH 7.4): 5.88
ACD/BCF (pH 7.4): 17264.25
ACD/KOC (pH 7.4): 37543.72
Polar Surface Area: 74 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 263.1±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) =  6.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-008  (Modified Grain method)
    Subcooled liquid VP: 6.31E-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):  0.0003081
       log Kow used: 6.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.004099 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.109E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.52  (KowWin est)
  Log Kaw used:  -6.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.4892
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5216  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8302  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4332
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7453
 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):  8.41E-005 Pa (6.31E-007 mm Hg)
  Log Koa (Koawin est  ): 13.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0357 
       Octanol/air (Koa) model:  6.76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.563 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.3182 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.230 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.652 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.847E+005
      Log Koc:  5.454 

 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 = 4.319 (BCF = 2.085e+004)
       log Kow used: 6.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.927E+005  hours   (1.636E+004 days)
    Half-Life from Model Lake : 4.284E+006  hours   (1.785E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.46  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.69  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       0.00446         2.46         1000       
   Water     0.891           4.32e+003    1000       
   Soil      50.2            8.64e+003    1000       
   Sediment  49              3.89e+004    0          
     Persistence Time: 1.22e+004 hr

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