ChemSpider 2D Image | pimethixene | C19H19NS

pimethixene

  • Molecular FormulaC19H19NS
  • Average mass293.426 Da
  • Monoisotopic mass293.123810 Da
  • ChemSpider ID4656

More details:






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

1739
1-Methyl-4-(9H-thioxanthen-9-yliden)piperidin [German] [ACD/IUPAC Name]
1-Methyl-4-(9H-thioxanthen-9-ylidene)piperidine [ACD/IUPAC Name]
1-Méthyl-4-(9H-thioxanthén-9-ylidène)pipéridine [French] [ACD/IUPAC Name]
206-240-4 [EINECS]
314-03-4 [RN]
pimethixene [INN] [Wiki]
piméthixène [French] [INN]
pimethixenum [Latin] [INN]
pimetixeno [Spanish] [INN]
More...

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

BP 400 [DBID]
BRN 4143937 [DBID]
DivK1c_000432 [DBID]
KBio1_000432 [DBID]
KBio2_001804 [DBID]
KBio2_004372 [DBID]
KBio2_006940 [DBID]
KBio3_002401 [DBID]
KBioGR_000748 [DBID]
KBioSS_001804 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 439.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 219.7±28.7 °C
Index of Refraction: 1.661
Molar Refractivity: 90.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.85
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 11.30
ACD/KOC (pH 5.5): 29.65
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 329.75
ACD/KOC (pH 7.4): 865.00
Polar Surface Area: 29 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 246.0±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-007  (Modified Grain method)
    Subcooled liquid VP: 4.81E-006 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):  0.647
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.044E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -7.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4026
   Biowin2 (Non-Linear Model)     :   0.0329
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2959  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1364  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1006
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5618
 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):  0.000641 Pa (4.81E-006 mm Hg)
  Log Koa (Koawin est  ): 11.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00468 
       Octanol/air (Koa) model:  0.219 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.145 
       Mackay model           :  0.272 
       Octanol/air (Koa) model:  0.946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.5674 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.516E+005
      Log Koc:  5.742 

 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 = 3.100 (BCF = 1259)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.304E+005  hours   (1.793E+004 days)
    Half-Life from Model Lake : 4.696E+006  hours   (1.957E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.000846        0.0253       1000       
   Water     12.2            900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  23.9            8.1e+003     0          
     Persistence Time: 1.39e+003 hr




                    

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