ChemSpider 2D Image | (2S)-1-(10H-Phenothiazin-10-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1-butanone | C25H19N5OS2

(2S)-1-(10H-Phenothiazin-10-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1-butanone

  • Molecular FormulaC25H19N5OS2
  • Average mass469.581 Da
  • Monoisotopic mass469.103088 Da
  • ChemSpider ID4916109

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1-(10H-Phenothiazin-10-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1-butanon [German] [ACD/IUPAC Name]
(2S)-1-(10H-Phenothiazin-10-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1-butanone [ACD/IUPAC Name]
(2S)-1-(10H-Phénothiazin-10-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 1-(10H-phenothiazin-10-yl)-2-(5H-1,2,4-triazino[5,6-b]indol-3-ylthio)-, (2S)- [ACD/Index Name]

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

ZINC02186121 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 773.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 112.6±3.0 kJ/mol
Flash Point: 421.7±35.7 °C
Index of Refraction: 1.816
Molar Refractivity: 135.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 5.32
ACD/BCF (pH 5.5): 6487.78
ACD/KOC (pH 5.5): 18625.80
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 6487.57
ACD/KOC (pH 7.4): 18625.23
Polar Surface Area: 125 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 94.2±5.0 dyne/cm
Molar Volume: 311.6±5.0 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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  714.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-017  (Modified Grain method)
    Subcooled liquid VP: 6.71E-014 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):  0.05161
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16527 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.693E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -16.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7341
   Biowin2 (Non-Linear Model)     :   0.2753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1072  (months      )
   Biowin4 (Primary Survey Model) :   3.3757  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4605
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0964
 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):  8.95E-012 Pa (6.71E-014 mm Hg)
  Log Koa (Koawin est  ): 20.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E+005 
       Octanol/air (Koa) model:  8.32E+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 = 233.0206 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 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    :  4.593E+007
      Log Koc:  7.662 

 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 = 2.209 (BCF = 161.8)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.917E+015  hours   (1.215E+014 days)
    Half-Life from Model Lake : 3.182E+016  hours   (1.326E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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-005        1.1          1000       
   Water     8.78            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.53            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

Click to predict properties on the Chemicalize site


Advertisement