ChemSpider 2D Image | N-(2,4-Dimethoxyphenyl)-10H-phenothiazine-10-carboxamide | C21H18N2O3S

N-(2,4-Dimethoxyphenyl)-10H-phenothiazine-10-carboxamide

  • Molecular FormulaC21H18N2O3S
  • Average mass378.444 Da
  • Monoisotopic mass378.103821 Da
  • ChemSpider ID971881

More details:

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

10H-Phenothiazine-10-carboxamide, N-(2,4-dimethoxyphenyl)- [ACD/Index Name]
N-(2,4-Dimethoxyphenyl)-10H-phenothiazin-10-carboxamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethoxyphenyl)-10H-phenothiazine-10-carboxamide [ACD/IUPAC Name]
N-(2,4-Diméthoxyphényl)-10H-phénothiazine-10-carboxamide [French] [ACD/IUPAC Name]
375362-86-0 [RN]
N-(2,4-dimethoxyphenyl)phenothiazin-10-ylcarboxamide
N-(2,4-dimethoxyphenyl)phenothiazine-10-carboxamide
Phenothiazine-10-carboxylic acid (2,4-dimethoxy-phenyl)-amide

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

BAS 02927409 [DBID]
ZINC00887827 [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: 591.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.2±3.0 kJ/mol
    Flash Point: 311.5±30.1 °C
    Index of Refraction: 1.688
    Molar Refractivity: 108.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1743.78
    ACD/KOC (pH 5.5): 7274.45
    ACD/LogD (pH 7.4): 4.57
    ACD/BCF (pH 7.4): 1742.72
    ACD/KOC (pH 7.4): 7270.04
    Polar Surface Area: 76 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 59.8±3.0 dyne/cm
    Molar Volume: 283.2±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-011  (Modified Grain method)
    Subcooled liquid VP: 2.07E-009 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):  0.05231
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036967 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.123E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -11.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8312
   Biowin2 (Non-Linear Model)     :   0.8939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2466  (months      )
   Biowin4 (Primary Survey Model) :   3.4560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0679
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0168
 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):  2.76E-007 Pa (2.07E-009 mm Hg)
  Log Koa (Koawin est  ): 16.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.9 
       Octanol/air (Koa) model:  3.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.6592 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.575E+004
      Log Koc:  4.660 

 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 = 2.717 (BCF = 521.8)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.153E+010  hours   (8.971E+008 days)
    Half-Life from Model Lake : 2.349E+011  hours   (9.787E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.000156        1.27         1000       
   Water     7.82            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  6.72            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

    Click to predict properties on the Chemicalize site


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