ChemSpider 2D Image | YM-31636 | C14H11N3S

YM-31636

  • Molecular FormulaC14H11N3S
  • Average mass253.322 Da
  • Monoisotopic mass253.067368 Da
  • ChemSpider ID8083000

More details:






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

2-(1H-imidazol-4-ylmethyl)-8H-indeno(1,2-d)thiazole
2-(1H-Imidazol-5-ylmethyl)-8H-indeno[1,2-d][1,3]thiazol [German] [ACD/IUPAC Name]
2-(1H-Imidazol-5-ylmethyl)-8H-indeno[1,2-d][1,3]thiazole [ACD/IUPAC Name]
2-(1H-Imidazol-5-ylméthyl)-8H-indéno[1,2-d][1,3]thiazole [French] [ACD/IUPAC Name]
8H-Indeno[1,2-d]thiazole, 2-(1H-imidazol-5-ylmethyl)- [ACD/Index Name]
YM-31636 [Wiki]
159081-22-8 [RN]
4-{8H-INDENO[1,2-D][1,3]THIAZOL-2-YLMETHYL}-3H-IMIDAZOLE
5-({8H-INDENO[1,2-D][1,3]THIAZOL-2-YL}METHYL)-1H-IMIDAZOLE
8H-Indeno[1,2-d]thiazole, 2-(1H-imidazol-4-ylmethyl)-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 552.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 285.3±17.2 °C
Index of Refraction: 1.723
Molar Refractivity: 72.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 4.14
ACD/KOC (pH 5.5): 40.10
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 70.43
ACD/KOC (pH 7.4): 682.04
Polar Surface Area: 70 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 71.3±3.0 dyne/cm
Molar Volume: 182.0±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-009  (Modified Grain method)
    Subcooled liquid VP: 1.89E-007 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):  7.129
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7711 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.365E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -8.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7363
   Biowin2 (Non-Linear Model)     :   0.6378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4897  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3452  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1036
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0199
 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):  2.52E-005 Pa (1.89E-007 mm Hg)
  Log Koa (Koawin est  ): 12.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  0.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.811 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.4563 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.785 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.858 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.49E+004
      Log Koc:  4.173 

 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 = 2.458 (BCF = 287)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.803E+006  hours   (2.001E+005 days)
    Half-Life from Model Lake :  5.24E+007  hours   (2.183E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.00777         0.883        1000       
   Water     12              900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  3.59            8.1e+003     0          
     Persistence Time: 1.66e+003 hr




                    

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