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Search term: MF = 'C_{19}H_{14}Cl_{2}N_{4}S'
ChemSpider 2D Image | 1-(2,5-Dichlorophenyl)-3-methyl-4-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-5-amine | C19H14Cl2N4S

1-(2,5-Dichlorophenyl)-3-methyl-4-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-5-amine

  • Molecular FormulaC19H14Cl2N4S
  • Average mass401.312 Da
  • Monoisotopic mass400.031616 Da
  • ChemSpider ID2027683

More details:

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

1-(2,5-Dichlorophenyl)-3-methyl-4-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-5-amine [ACD/IUPAC Name]
1-(2,5-Dichlorophényl)-3-méthyl-4-(4-phényl-1,3-thiazol-2-yl)-1H-pyrazol-5-amine [French] [ACD/IUPAC Name]
1-(2,5-Dichlorphenyl)-3-methyl-4-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-5-amin [German] [ACD/IUPAC Name]
1H-Pyrazol-5-amine, 1-(2,5-dichlorophenyl)-3-methyl-4-(4-phenyl-2-thiazolyl)- [ACD/Index Name]

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

Maybridge4_004579 [DBID]
ZINC03127529 [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: 619.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 328.3±34.3 °C
Index of Refraction: 1.726
Molar Refractivity: 108.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.67
ACD/LogD (pH 5.5): 5.65
ACD/BCF (pH 5.5): 11501.53
ACD/KOC (pH 5.5): 28072.11
ACD/LogD (pH 7.4): 5.65
ACD/BCF (pH 7.4): 11501.81
ACD/KOC (pH 7.4): 28072.79
Polar Surface Area: 85 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 56.3±7.0 dyne/cm
Molar Volume: 273.6±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-012  (Modified Grain method)
    Subcooled liquid VP: 3.71E-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):  0.09493
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17929 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.121E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -15.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1407
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7113  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7660  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5117
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2587
 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):  4.95E-008 Pa (3.71E-010 mm Hg)
  Log Koa (Koawin est  ): 20.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  60.6 
       Octanol/air (Koa) model:  9.31E+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 =  41.9566 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.059 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    :  3.548E+005
      Log Koc:  5.550 

 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 = 3.358 (BCF = 2279)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.774E+013  hours   (4.073E+012 days)
    Half-Life from Model Lake : 1.066E+015  hours   (4.443E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       6.31e-008       6.12         1000       
   Water     2.41            4.32e+003    1000       
   Soil      76.7            8.64e+003    1000       
   Sediment  20.9            3.89e+004    0          
     Persistence Time: 1.03e+004 hr

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