ChemSpider 2D Image | Metopimazine | C22H27N3O3S2

Metopimazine

  • Molecular FormulaC22H27N3O3S2
  • Average mass445.598 Da
  • Monoisotopic mass445.149384 Da
  • ChemSpider ID24584

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

1-[3-[2-(Methylsulfonyl)-10H-phenothiazin-10-yl]propyl]-4-piperidinecarboxamide
1-[3-[2-(Methylsulfonyl)phenothiazin-10-yl]propyl]-4-piperidinecarboxamide
1-[3-[2-(Methylsulfonyl)phenothiazin-10-yl]propyl]isonipecotamide
1-{3-[2-(Methylsulfonyl)-10H-phenothiazin-10-yl]propyl}-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-{3-[2-(Methylsulfonyl)-10H-phenothiazin-10-yl]propyl}-4-piperidincarboximidsäure [German] [ACD/IUPAC Name]
1-{3-[2-(Methylsulfonyl)-10H-phenothiazin-10-yl]propyl}-4-piperidinecarboxamide [ACD/IUPAC Name]
1-{3-[2-(Méthylsulfonyl)-10H-phénothiazin-10-yl]propyl}-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-{3-[2-(Methylsulfonyl)-10H-phenothiazin-10-yl]propyl}-4-piperidinecarboximidic acid [ACD/IUPAC Name]
1-{3-[2-(Methylsulfonyl)-10H-phenothiazin-10-yl]propyl}piperidine-4-carboxamide
10-[3-(4-Carbamoylpiperidino)propyl]-2-(methanesulfonyl)phenothiazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 4278585 [DBID]
EXP 999 [DBID]
RP 9965 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 721.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.4±3.0 kJ/mol
Flash Point: 390.0±32.9 °C
Index of Refraction: 1.626
Molar Refractivity: 122.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.71
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 14.74
ACD/KOC (pH 7.4): 130.01
Polar Surface Area: 117 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 344.4±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-013  (Modified Grain method)
    MP  (exp database):  170.5 deg C
    Subcooled liquid VP: 7.76E-012 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):  1.051
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  393.25 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.356E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -18.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3350
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6506  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8343  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3590
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9917
 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):  1.03E-009 Pa (7.76E-012 mm Hg)
  Log Koa (Koawin est  ): 20.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9E+003 
       Octanol/air (Koa) model:  8.77E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.6231 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.449E+005
      Log Koc:  5.161 

 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 = 1.166 (BCF = 14.65)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.866E+016  hours   (2.861E+015 days)
    Half-Life from Model Lake :  7.49E+017  hours   (3.121E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       6.7e-010        1.1          1000       
   Water     13.6            4.32e+003    1000       
   Soil      86.3            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 4.4e+003 hr




                    

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