ChemSpider 2D Image | Fenoverine | C26H25N3O3S

Fenoverine

  • Molecular FormulaC26H25N3O3S
  • Average mass459.560 Da
  • Monoisotopic mass459.161652 Da
  • ChemSpider ID65083

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

10-[(4-Piperonyl-1-piperazinyl)acetyl]phenothiazine
10-[[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]acetyl]-10H-phenothiazine
10-[4-(3,4-Dioxymethylenebenzyl)-1-piperazinylacetyl]phenothiazine
2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-1-(10H-phenothiazin-10-yl)ethanon [German] [ACD/IUPAC Name]
2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-1-(10H-phenothiazin-10-yl)ethanone [ACD/IUPAC Name]
2-[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]-1-(10H-phénothiazin-10-yl)éthanone [French] [ACD/IUPAC Name]
253-552-1 [EINECS]
37561-27-6 [RN]
Ethanone, 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-(10H-phenothiazin-10-yl)- [ACD/Index Name]
Fenoverina [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3288 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 671.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 360.1±31.5 °C
Index of Refraction: 1.679
Molar Refractivity: 129.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 34.66
ACD/KOC (pH 5.5): 233.96
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 290.53
ACD/KOC (pH 7.4): 1960.97
Polar Surface Area: 71 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 60.5±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-013  (Modified Grain method)
    Subcooled liquid VP: 5.59E-011 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):  2.036
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2674.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.307E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -14.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3663
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6024  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7946  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4134
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9281
 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):  7.45E-009 Pa (5.59E-011 mm Hg)
  Log Koa (Koawin est  ): 16.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  403 
       Octanol/air (Koa) model:  1.58E+004 
   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 = 478.9639 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.079 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   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    :  1.516E+004
      Log Koc:  4.181 

 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 = 0.827 (BCF = 6.72)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.458E+013  hours   (1.441E+012 days)
    Half-Life from Model Lake : 3.772E+014  hours   (1.572E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       4.77e-006       0.451        1000       
   Water     23.9            4.32e+003    1000       
   Soil      76              8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.95e+003 hr




                    

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