ChemSpider 2D Image | butaperazine | C24H31N3OS

butaperazine

  • Molecular FormulaC24H31N3OS
  • Average mass409.587 Da
  • Monoisotopic mass409.218781 Da
  • ChemSpider ID12078

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Featured data source



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

1-[10-[3-(4-Methyl-1-piperazinyl)propyl]-10H-phenothiazin-2-yl]-1-butanone
1-{10-[3-(4-Methyl-1-piperazinyl)propyl]-10H-phenothiazin-2-yl}-1-butanon [German] [ACD/IUPAC Name]
1-{10-[3-(4-Methyl-1-piperazinyl)propyl]-10H-phenothiazin-2-yl}-1-butanone [ACD/IUPAC Name]
1-{10-[3-(4-Méthyl-1-pipérazinyl)propyl]-10H-phénothiazin-2-yl}-1-butanone [French] [ACD/IUPAC Name]
1-{10-[3-(4-Methylpiperazin-1-yl)propyl]-10H-phenothiazin-2-yl}butan-1-one
1432
1-Butanone, 1-[10-[3-(4-methyl-1-piperazinyl)propyl]-10H-phenothiazin-2-yl]- [ACD/Index Name]
211-493-9 [EINECS]
213-900-5 [EINECS]
2-Butyryl-10-[3-(4-methyl-1-piperazinyl)propyl]phenothiazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AHR 3000 [DBID]
AHR 712 [DBID]
AHR-712 [DBID]
Bayer 1362 [DBID]
D02642 [DBID]
HSDB 3297 [DBID]
Riker 595 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 573.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 300.9±30.1 °C
Index of Refraction: 1.596
Molar Refractivity: 122.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 8.56
ACD/KOC (pH 5.5): 35.50
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 442.02
ACD/KOC (pH 7.4): 1832.39
Polar Surface Area: 52 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 359.8±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.68E-011  (Modified Grain method)
    BP  (exp database):  270-280 @ 0.05 mm Hg deg C
    Subcooled liquid VP: 9.57E-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):  0.1654
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.801 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.502E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -13.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0564
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5071  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3706  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2588
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9576
 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):  1.28E-006 Pa (9.57E-009 mm Hg)
  Log Koa (Koawin est  ): 18.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35 
       Octanol/air (Koa) model:  8.38E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 331.3998 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.238 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.796E+005
      Log Koc:  5.254 

 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 = 2.162 (BCF = 145.3)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.559E+012  hours   (1.066E+011 days)
    Half-Life from Model Lake : 2.792E+013  hours   (1.163E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       9.49e-008       0.775        1000       
   Water     3.2             4.32e+003    1000       
   Soil      86.7            8.64e+003    1000       
   Sediment  10.1            3.89e+004    0          
     Persistence Time: 9.05e+003 hr




                    

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