ChemSpider 2D Image | 10-(phenylacetyl)-10H-phenothiazine | C20H15NOS

10-(phenylacetyl)-10H-phenothiazine

  • Molecular FormulaC20H15NOS
  • Average mass317.404 Da
  • Monoisotopic mass317.087433 Da
  • ChemSpider ID1040034

More details:

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

1-(10H-Phenothiazin-10-yl)-2-phenylethanon [German] [ACD/IUPAC Name]
1-(10H-Phenothiazin-10-yl)-2-phenylethanone [ACD/IUPAC Name]
1-(10H-Phénothiazin-10-yl)-2-phényléthanone [French] [ACD/IUPAC Name]
10-(phenylacetyl)-10H-phenothiazine
ethanone, 1-(10H-phenothiazin-10-yl)-2-phenyl- [ACD/Index Name]
1-(10H-PHENOTHIAZIN-10-YL)-2-PHENYLETHAN-1-ONE
1-(PHENOTHIAZIN-10-YL)-2-PHENYLETHANONE
54012-72-5 [RN]
CHEMBL394753
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL394753/
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 562.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 293.7±24.6 °C
Index of Refraction: 1.686
Molar Refractivity: 94.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1496.86
ACD/KOC (pH 5.5): 6522.17
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1496.86
ACD/KOC (pH 7.4): 6522.17
Polar Surface Area: 46 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 248.6±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-009  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  0.2302
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49402 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.518E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -8.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9893
   Biowin2 (Non-Linear Model)     :   0.9726
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3907  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5316  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0544
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8760
 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):  2.21E-005 Pa (1.66E-007 mm Hg)
  Log Koa (Koawin est  ): 12.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  1.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.83 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.7970 E-12 cm3/molecule-sec
      Half-Life =     0.514 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.873 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.142E+005
      Log Koc:  5.058 

 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 = 2.469 (BCF = 294.5)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.78E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.538E+007  hours   (6.41E+005 days)
    Half-Life from Model Lake : 1.678E+008  hours   (6.993E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.00384         12.3         1000       
   Water     10.8            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  3.38            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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