ChemSpider 2D Image | 2-Ethyl-1-phenothiazin-10-yl-butan-1-one | C18H19NOS

2-Ethyl-1-phenothiazin-10-yl-butan-1-one

  • Molecular FormulaC18H19NOS
  • Average mass297.415 Da
  • Monoisotopic mass297.118744 Da
  • ChemSpider ID621229

More details:

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

1-Butanone, 2-ethyl-1-(10H-phenothiazin-10-yl)- [ACD/Index Name]
2-Ethyl-1-(10H-phenothiazin-10-yl)-1-butanon [German] [ACD/IUPAC Name]
2-Ethyl-1-(10H-phenothiazin-10-yl)-1-butanone [ACD/IUPAC Name]
2-Éthyl-1-(10H-phénothiazin-10-yl)-1-butanone [French] [ACD/IUPAC Name]
2-ethyl-1-(10H-phenothiazin-10-yl)butan-1-one
2-Ethyl-1-phenothiazin-10-yl-butan-1-one
10-(2-ethylbutanoyl)-10H-phenothiazine
105925-87-9 [RN]
10H-phenothiazine, 10-(2-ethyl-1-oxobutyl)-
2-ethyl-1-phenothiazin-10-ylbutan-1-one

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

BAS 02588922 [DBID]
ChemDiv3_002435 [DBID]
ZINC00104826 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 494.0±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.1±3.0 kJ/mol
    Flash Point: 252.6±20.4 °C
    Index of Refraction: 1.614
    Molar Refractivity: 88.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.43
    ACD/LogD (pH 5.5): 4.48
    ACD/BCF (pH 5.5): 1489.10
    ACD/KOC (pH 5.5): 6497.95
    ACD/LogD (pH 7.4): 4.48
    ACD/BCF (pH 7.4): 1489.10
    ACD/KOC (pH 7.4): 6497.95
    Polar Surface Area: 46 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 254.3±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.16E-008  (Modified Grain method)
    Subcooled liquid VP: 2.13E-006 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):  0.2104
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.502 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.332E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -6.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8161
   Biowin2 (Non-Linear Model)     :   0.8141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4877  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0687
   Biowin6 (MITI Non-Linear Model):   0.0318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7682
 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):  0.000284 Pa (2.13E-006 mm Hg)
  Log Koa (Koawin est  ): 11.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  0.0459 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.276 
       Mackay model           :  0.458 
       Octanol/air (Koa) model:  0.786 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.0724 E-12 cm3/molecule-sec
      Half-Life =     0.427 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.119 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.367 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.086E+004
      Log Koc:  4.489 

 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 = 2.610 (BCF = 407.5)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.869E+005  hours   (1.612E+004 days)
    Half-Life from Model Lake :  4.22E+006  hours   (1.759E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.025           10.2         1000       
   Water     10.8            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  5.14            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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