ChemSpider 2D Image | Cyclopropyl-phenothiazin-10-yl-methanone | C16H13NOS

Cyclopropyl-phenothiazin-10-yl-methanone

  • Molecular FormulaC16H13NOS
  • Average mass267.345 Da
  • Monoisotopic mass267.071777 Da
  • ChemSpider ID677036

More details:

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

Cyclopropyl(10H-phenothiazin-10-yl)methanon [German] [ACD/IUPAC Name]
Cyclopropyl(10H-phenothiazin-10-yl)methanone [ACD/IUPAC Name]
Cyclopropyl(10H-phénothiazin-10-yl)méthanone [French] [ACD/IUPAC Name]
Cyclopropyl-phenothiazin-10-yl-methanone
Methanone, cyclopropyl-10H-phenothiazin-10-yl- [ACD/Index Name]
10-(cyclopropylcarbonyl)-10H-phenothiazine
105925-76-6 [RN]
10H-phenothiazine, 10-(cyclopropylcarbonyl)-
cyclopropyl phenothiazin-10-yl ketone
cyclopropyl(phenothiazin-10-yl)methanone

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

BAS 01174009 [DBID]
EU-0073418 [DBID]
ZINC00261119 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 504.9±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 259.2±21.8 °C
    Index of Refraction: 1.713
    Molar Refractivity: 77.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 335.39
    ACD/KOC (pH 5.5): 2235.58
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 335.39
    ACD/KOC (pH 7.4): 2235.58
    Polar Surface Area: 46 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 63.7±3.0 dyne/cm
    Molar Volume: 197.2±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-007  (Modified Grain method)
    Subcooled liquid VP: 4.76E-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):  2.694
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.53E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.350E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -7.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8304
   Biowin2 (Non-Linear Model)     :   0.8703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5542  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1611
   Biowin6 (MITI Non-Linear Model):   0.0473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6958
 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):  0.000635 Pa (4.76E-006 mm Hg)
  Log Koa (Koawin est  ): 10.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00473 
       Octanol/air (Koa) model:  0.0146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.146 
       Mackay model           :  0.274 
       Octanol/air (Koa) model:  0.539 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4747 E-12 cm3/molecule-sec
      Half-Life =     0.691 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.294 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.21 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.008E+004
      Log Koc:  4.003 

 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 = 1.767 (BCF = 58.51)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.53E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.466E+006  hours   (6.108E+004 days)
    Half-Life from Model Lake : 1.599E+007  hours   (6.664E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.00591         16.6         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.44            8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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