ChemSpider 2D Image | acetophenazine | C23H29N3O2S

acetophenazine

  • Molecular FormulaC23H29N3O2S
  • Average mass411.560 Da
  • Monoisotopic mass411.198059 Da
  • ChemSpider ID16708

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

1-(10-(3-(4-(2-Hydroxyethyl)-1-piperazinyl)propyl)-10H-phenothiazin-2-yl)ethanone
1-(10-{3-[4-(2-Hydroxyethyl)-1-piperazinyl]propyl}-10H-phenothiazin-2-yl)ethanon [German] [ACD/IUPAC Name]
1-(10-{3-[4-(2-Hydroxyethyl)-1-piperazinyl]propyl}-10H-phenothiazin-2-yl)ethanone [ACD/IUPAC Name]
1-(10-{3-[4-(2-Hydroxyéthyl)-1-pipérazinyl]propyl}-10H-phénothiazin-2-yl)éthanone [French] [ACD/IUPAC Name]
1-(10-{3-[4-(2-Hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)ethanone
1-(2-Hydroxyethyl)-4-[3-(2-acetyl-10-phenothiazyl)propyl]piperazine
1-[10-[3-[4-(2-Hydroxyethyl)-1-piperazinyl]propyl]-10H-phenothiazin-2-yl]ethanone
10-[3-[4-(2-Hydroxyethyl)-1-piperazinyl]propyl]phenothiazin-2-yl Methyl Ketone
1026
2-Acetyl-10-[3-[4-(b-hydroxyethyl)piperazinyl]propyl]phenothiazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:2401 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 608.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 321.9±31.5 °C
Index of Refraction: 1.615
Molar Refractivity: 119.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 2.16
ACD/KOC (pH 5.5): 16.76
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 88.76
ACD/KOC (pH 7.4): 689.09
Polar Surface Area: 72 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 341.9±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) =  2.85
    Log Kow (Exper. database match) =  2.62
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-014  (Modified Grain method)
    Subcooled liquid VP: 5.43E-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):  11.88
       log Kow used: 2.62 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6432.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.317E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (exp database)
  Log Kaw used:  -18.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1014
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6628  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4972  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1040
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7453
 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):  7.24E-010 Pa (5.43E-012 mm Hg)
  Log Koa (Koawin est  ): 20.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14E+003 
       Octanol/air (Koa) model:  1.95E+008 
   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 = 340.4104 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.623 Min
   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    :  5432
      Log Koc:  3.735 

 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 = -0.173 (BCF = 0.672)
       log Kow used: 2.62 (expkow database)

 Volatilization from Water:
    Henry LC:  1.28E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.28E+016  hours   (3.866E+015 days)
    Half-Life from Model Lake : 1.012E+018  hours   (4.218E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       8.64e-009       0.754        1000       
   Water     10.5            4.32e+003    1000       
   Soil      89.4            8.64e+003    1000       
   Sediment  0.121           3.89e+004    0          
     Persistence Time: 5.17e+003 hr




                    

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