ChemSpider 2D Image | 2-[(6-Phenyl-3-pyridazinyl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide | C15H12N4OS2

2-[(6-Phenyl-3-pyridazinyl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

  • Molecular FormulaC15H12N4OS2
  • Average mass328.412 Da
  • Monoisotopic mass328.045258 Da
  • ChemSpider ID2479118

More details:

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

2-[(6-Phenyl-3-pyridazinyl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamid [German] [ACD/IUPAC Name]
2-[(6-Phenyl-3-pyridazinyl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide [ACD/IUPAC Name]
2-[(6-Phényl-3-pyridazinyl)sulfanyl]-N-(1,3-thiazol-2-yl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(6-phenyl-3-pyridazinyl)thio]-N-2-thiazolyl- [ACD/Index Name]
2-((6-phenylpyridazin-3-yl)thio)-N-(thiazol-2-yl)acetamide
VU0255013-1

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

ZINC01332343 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.699
Molar Refractivity: 88.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 80.97
ACD/KOC (pH 5.5): 804.91
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 38.52
ACD/KOC (pH 7.4): 382.96
Polar Surface Area: 121 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 79.8±5.0 dyne/cm
Molar Volume: 229.9±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.59E-013  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  35.48
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  679.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.244E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -15.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9294
   Biowin2 (Non-Linear Model)     :   0.9446
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4412  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5842  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0149
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3465
 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):  2.91E-008 Pa (2.18E-010 mm Hg)
  Log Koa (Koawin est  ): 17.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  103 
       Octanol/air (Koa) model:  2.43E+005 
   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 =  18.8257 E-12 cm3/molecule-sec
      Half-Life =     0.568 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.818 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    :  6575
      Log Koc:  3.818 

 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 = 1.438 (BCF = 27.44)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.121E+013  hours   (2.967E+012 days)
    Half-Life from Model Lake : 7.768E+014  hours   (3.237E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       8.11e-007       13.6         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.197           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

Click to predict properties on the Chemicalize site


Advertisement