ChemSpider 2D Image | Cycloheptyl(10H-phenothiazin-10-yl)methanone | C20H21NOS

Cycloheptyl(10H-phenothiazin-10-yl)methanone

  • Molecular FormulaC20H21NOS
  • Average mass323.452 Da
  • Monoisotopic mass323.134369 Da
  • ChemSpider ID9396061

More details:

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

Cycloheptyl(10H-phenothiazin-10-yl)methanon [German] [ACD/IUPAC Name]
Cycloheptyl(10H-phenothiazin-10-yl)methanone [ACD/IUPAC Name]
Cycloheptyl(10H-phénothiazin-10-yl)méthanone [French] [ACD/IUPAC Name]
Methanone, cycloheptyl-10H-phenothiazin-10-yl- [ACD/Index Name]
10-CYCLOHEPTANECARBONYL-10H-PHENOTHIAZINE
10-CYCLOHEPTANECARBONYLPHENOTHIAZINE
10H-PHENOTHIAZINE, 10-(CYCLOHEPTYLCARBONYL)-
828266-41-7 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 541.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 281.0±21.8 °C
Index of Refraction: 1.633
Molar Refractivity: 95.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4958.53
ACD/KOC (pH 5.5): 15371.87
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4958.53
ACD/KOC (pH 7.4): 15371.87
Polar Surface Area: 46 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 268.1±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-009  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  0.02673
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.88044 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.292E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -7.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8037
   Biowin2 (Non-Linear Model)     :   0.7516
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4302  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0730
   Biowin6 (MITI Non-Linear Model):   0.0247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1759
 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):  3.56E-005 Pa (2.67E-007 mm Hg)
  Log Koa (Koawin est  ): 12.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0843 
       Octanol/air (Koa) model:  0.438 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.753 
       Mackay model           :  0.871 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.0657 E-12 cm3/molecule-sec
      Half-Life =     0.334 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.003 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.166E+005
      Log Koc:  5.067 

 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 = 3.280 (BCF = 1905)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.187E+005  hours   (2.161E+004 days)
    Half-Life from Model Lake : 5.659E+006  hours   (2.358E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.0441          8.01         1000       
   Water     7.84            900          1000       
   Soil      66.3            1.8e+003     1000       
   Sediment  25.8            8.1e+003     0          
     Persistence Time: 2.16e+003 hr

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