Found 25 results

Search term: MF = 'C_{21}H_{17}Cl_{3}N_{4}OS'
ChemSpider 2D Image | 1-{2-[(2-Chlorobenzyl)sulfanyl]-7-(3,4-dichlorophenyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone | C21H17Cl3N4OS

1-{2-[(2-Chlorobenzyl)sulfanyl]-7-(3,4-dichlorophenyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone

  • Molecular FormulaC21H17Cl3N4OS
  • Average mass479.810 Da
  • Monoisotopic mass478.018860 Da
  • ChemSpider ID12184228

More details:

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

1-{2-[(2-Chlorbenzyl)sulfanyl]-7-(3,4-dichlorphenyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanon [German] [ACD/IUPAC Name]
1-{2-[(2-Chlorobenzyl)sulfanyl]-7-(3,4-dichlorophenyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone [ACD/IUPAC Name]
1-{2-[(2-Chlorobenzyl)sulfanyl]-7-(3,4-dichlorophényl)-5-méthyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}éthanone [French] [ACD/IUPAC Name]
1-{2-[(2-Chlorobenzyl)sulfanyl]-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone
Ethanone, 1-[2-[[(2-chlorophenyl)methyl]thio]-7-(3,4-dichlorophenyl)-4,7-dihydro-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 657.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 351.2±34.3 °C
Index of Refraction: 1.707
Molar Refractivity: 124.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.79
ACD/LogD (pH 5.5): 6.12
ACD/BCF (pH 5.5): 26327.79
ACD/KOC (pH 5.5): 50782.46
ACD/LogD (pH 7.4): 6.12
ACD/BCF (pH 7.4): 26328.69
ACD/KOC (pH 7.4): 50784.19
Polar Surface Area: 85 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 54.1±7.0 dyne/cm
Molar Volume: 319.3±7.0 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) =  7.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.3E-013  (Modified Grain method)
    Subcooled liquid VP: 2.11E-010 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):  0.0009525
       log Kow used: 7.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027521 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.839E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.03  (KowWin est)
  Log Kaw used:  -13.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2551
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3616  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5289  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7438
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8418
 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):  2.81E-008 Pa (2.11E-010 mm Hg)
  Log Koa (Koawin est  ): 20.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  107 
       Octanol/air (Koa) model:  5.46E+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 =  71.5844 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.793 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    19.963125 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.378 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    :  1.266E+006
      Log Koc:  6.103 

 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 = 4.766 (BCF = 5.84e+004)
       log Kow used: 7.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.087E+012  hours   (4.529E+010 days)
    Half-Life from Model Lake : 1.186E+013  hours   (4.94E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.86  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       7.8e-006        0.995        1000       
   Water     0.654           4.32e+003    1000       
   Soil      53.5            8.64e+003    1000       
   Sediment  45.9            3.89e+004    0          
     Persistence Time: 1.47e+004 hr

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