ChemSpider 2D Image | 2,2'-(1,2-Hydrazinediylidene)bis(3-allyl-4-phenyl-2,3-dihydro-1,3-thiazole) | C24H22N4S2

2,2'-(1,2-Hydrazinediylidene)bis(3-allyl-4-phenyl-2,3-dihydro-1,3-thiazole)

  • Molecular FormulaC24H22N4S2
  • Average mass430.588 Da
  • Monoisotopic mass430.128601 Da
  • ChemSpider ID1596972

More details:

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

2(3H)-Thiazolone, 4-phenyl-3-(2-propen-1-yl)-, 2-[4-phenyl-3-(2-propen-1-yl)-2(3H)-thiazolylidene]hydrazone [ACD/Index Name]
2,2'-(1,2-Hydrazindiyliden)bis(3-allyl-4-phenyl-2,3-dihydro-1,3-thiazol) [German] [ACD/IUPAC Name]
2,2'-(1,2-Hydrazinediylidene)bis(3-allyl-4-phenyl-2,3-dihydro-1,3-thiazole) [ACD/IUPAC Name]
2,2'-(1,2-Hydrazinediylidène)bis(3-allyl-4-phényl-2,3-dihydro-1,3-thiazole) [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 592.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 312.2±32.9 °C
Index of Refraction: 1.649
Molar Refractivity: 132.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.63
ACD/LogD (pH 5.5): 5.54
ACD/BCF (pH 5.5): 9527.33
ACD/KOC (pH 5.5): 24532.24
ACD/LogD (pH 7.4): 5.54
ACD/BCF (pH 7.4): 9527.33
ACD/KOC (pH 7.4): 24532.24
Polar Surface Area: 82 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 362.9±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-011  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  0.01093
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12351 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.806E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -13.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7987
   Biowin2 (Non-Linear Model)     :   0.6207
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2916  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2363  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3383
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2181
 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):  2.64E-007 Pa (1.98E-009 mm Hg)
  Log Koa (Koawin est  ): 19.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.4 
       Octanol/air (Koa) model:  4E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 313.3187 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.579 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.600000 E-17 cm3/molecule-sec
      Half-Life =     0.174 Days (at 7E11 mol/cm3)
      Half-Life =      4.167 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.683E+007
      Log Koc:  7.755 

 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 = 4.040 (BCF = 1.096e+004)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.599E+011  hours   (2.333E+010 days)
    Half-Life from Model Lake : 6.108E+012  hours   (2.545E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.96  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       5.82e-006       0.685        1000       
   Water     2.82            900          1000       
   Soil      46.4            1.8e+003     1000       
   Sediment  50.8            8.1e+003     0          
     Persistence Time: 3.55e+003 hr

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