ChemSpider 2D Image | 2,2-Dimethyl-2,3-dihydro-1H-phenothiazin-4(10H)-one | C14H15NOS

2,2-Dimethyl-2,3-dihydro-1H-phenothiazin-4(10H)-one

  • Molecular FormulaC14H15NOS
  • Average mass245.340 Da
  • Monoisotopic mass245.087433 Da
  • ChemSpider ID346365

More details:

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

1H-Phenothiazin-4(10H)-one, 2,3-dihydro-2,2-dimethyl- [ACD/Index Name]
2,2-dimethyl-2,3,4,10-tetrahydro-1H-phenothiazin-4-one
2,2-Dimethyl-2,3-dihydro-1H-phenothiazin-4(10H)-on [German] [ACD/IUPAC Name]
2,2-Dimethyl-2,3-dihydro-1H-phenothiazin-4(10H)-one [ACD/IUPAC Name]
2,2-Diméthyl-2,3-dihydro-1H-phénothiazin-4(10H)-one [French] [ACD/IUPAC Name]
2,2-dimethyl-1,2,3-trihydrophenothiazin-4-one
2,2-Dimethyl-2,3-dihydro-1H,10H-phenothiazin-4-one
2,2-dimethyl-3,10-dihydro-1H-phenothiazin-4-one
2,3-Dihydro-2,2-dimethyl-1H-phenothiazin-4(10H)-one
39853-58-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS150715 [DBID]
AIDS-150715 [DBID]
BAS 00667099 [DBID]
CBDivE_013949 [DBID]
NSC688510 [DBID]
ZINC00101266 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 361.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 172.5±27.9 °C
Index of Refraction: 1.645
Molar Refractivity: 70.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.29
ACD/KOC (pH 5.5): 631.05
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.29
ACD/KOC (pH 7.4): 631.05
Polar Surface Area: 54 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 195.7±5.0 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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-006  (Modified Grain method)
    Subcooled liquid VP: 2.96E-005 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):  72.84
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.826 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.205E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -8.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2199
   Biowin2 (Non-Linear Model)     :   0.0104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2874  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2097  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0831
   Biowin6 (MITI Non-Linear Model):   0.0277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9487
 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):  0.00395 Pa (2.96E-005 mm Hg)
  Log Koa (Koawin est  ): 11.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00076 
       Octanol/air (Koa) model:  0.0346 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0267 
       Mackay model           :  0.0573 
       Octanol/air (Koa) model:  0.735 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.9437 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.459 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.042 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  569
      Log Koc:  2.755 

 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 = 1.588 (BCF = 38.7)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.661E+006  hours   (2.359E+005 days)
    Half-Life from Model Lake : 6.176E+007  hours   (2.573E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.00127         2.6          1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.278           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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