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ChemSpider 2D Image | MFCD01624103 | C19H17N3O2S

MFCD01624103

  • Molecular FormulaC19H17N3O2S
  • Average mass351.422 Da
  • Monoisotopic mass351.104156 Da
  • ChemSpider ID2068601

More details:

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

(5,6-Diphenyl-[1,2,4]triazin-3-ylsulfanyl)-acetic acid ethyl ester
[(5,6-Diphényl-1,2,4-triazin-3-yl)sulfanyl]acétate d'éthyle [French] [ACD/IUPAC Name]
41249-76-7 [RN]
Acetic acid, 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)thio]-, ethyl ester [ACD/Index Name]
ETHYL ((5,6-DIPHENYL-1,2,4-TRIAZIN-3-YL)THIO)ACETATE
Ethyl [(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetate [ACD/IUPAC Name]
ethyl 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetate
Ethyl-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetat [German] [ACD/IUPAC Name]
MFCD01624103
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)thio]acetic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01119347 [DBID]
BIM-0034121.P001 [DBID]
CBMicro_033947 [DBID]
ChemDiv1_021343 [DBID]
ZINC00754035 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 516.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 266.4±30.7 °C
Index of Refraction: 1.645
Molar Refractivity: 98.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 517.75
ACD/KOC (pH 5.5): 3050.50
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 517.75
ACD/KOC (pH 7.4): 3050.51
Polar Surface Area: 90 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 66.9±5.0 dyne/cm
Molar Volume: 270.1±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-011  (Modified Grain method)
    Subcooled liquid VP: 4.35E-009 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):  4.961
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6223 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.731E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -8.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0106
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6068  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1918
   Biowin6 (MITI Non-Linear Model):   0.0434
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4624
 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):  5.8E-007 Pa (4.35E-009 mm Hg)
  Log Koa (Koawin est  ): 12.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17 
       Octanol/air (Koa) model:  0.998 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8950 E-12 cm3/molecule-sec
      Half-Life =     0.899 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.790 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.228E+005
      Log Koc:  5.089 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.587E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.055  days   
  Kb Half-Life at pH 7:      50.545  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.084 (BCF = 121.4)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.373E+007  hours   (1.822E+006 days)
    Half-Life from Model Lake :  4.77E+008  hours   (1.988E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.0486          21.6         1000       
   Water     11.8            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.14            8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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