ChemSpider 2D Image | 4-Amino-3-[(4-chlorophenyl)amino]-6-[(E)-2-(2-thienyl)vinyl]-1,2,4-triazin-5(4H)-one | C15H12ClN5OS

4-Amino-3-[(4-chlorophenyl)amino]-6-[(E)-2-(2-thienyl)vinyl]-1,2,4-triazin-5(4H)-one

  • Molecular FormulaC15H12ClN5OS
  • Average mass345.807 Da
  • Monoisotopic mass345.045105 Da
  • ChemSpider ID4647383

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2,4-Triazin-5(4H)-one, 4-amino-3-[(4-chlorophenyl)amino]-6-[(E)-2-(2-thienyl)ethenyl]- [ACD/Index Name]
4-Amino-3-[(4-chlorophenyl)amino]-6-[(E)-2-(2-thienyl)vinyl]-1,2,4-triazin-5(4H)-one [ACD/IUPAC Name]
4-Amino-3-[(4-chlorophényl)amino]-6-[(E)-2-(2-thiényl)vinyl]-1,2,4-triazin-5(4H)-one [French] [ACD/IUPAC Name]
4-Amino-3-[(4-chlorphenyl)amino]-6-[(E)-2-(2-thienyl)vinyl]-1,2,4-triazin-5(4H)-on [German] [ACD/IUPAC Name]
257869-80-0 [RN]
4-amino-3-(4-chloroanilino)-6-[2-(2-thienyl)vinyl]-1,2,4-triazin-5(4H)-one
MFCD01312205 [MDL number]

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

ZINC04277177 [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: 510.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 262.7±32.9 °C
Index of Refraction: 1.730
Molar Refractivity: 92.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 40.31
ACD/KOC (pH 5.5): 490.68
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 40.31
ACD/KOC (pH 7.4): 490.68
Polar Surface Area: 111 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 63.7±7.0 dyne/cm
Molar Volume: 231.4±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-011  (Modified Grain method)
    Subcooled liquid VP: 5.24E-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):  2.982
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1530.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.33E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.615E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -14.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1667
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0934  (months      )
   Biowin4 (Primary Survey Model) :   3.0751  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7712
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6591
 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):  6.99E-007 Pa (5.24E-009 mm Hg)
  Log Koa (Koawin est  ): 18.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29 
       Octanol/air (Koa) model:  6.65E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.8146 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 100.4146 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.383 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.278 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.074E+004
      Log Koc:  4.705 

 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 = 2.314 (BCF = 206.1)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.33E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.485E+013  hours   (6.189E+011 days)
    Half-Life from Model Lake :  1.62E+014  hours   (6.752E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       8.72e-008       2.5          1000       
   Water     8.6             1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.07            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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