ChemSpider 2D Image | (2Z)-3,4-Diphenyl-N-(2-pyridinyl)-1,3-thiazol-2(3H)-imine | C20H15N3S

(2Z)-3,4-Diphenyl-N-(2-pyridinyl)-1,3-thiazol-2(3H)-imine

  • Molecular FormulaC20H15N3S
  • Average mass329.418 Da
  • Monoisotopic mass329.098663 Da
  • ChemSpider ID7874595

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3,4-Diphenyl-N-(2-pyridinyl)-1,3-thiazol-2(3H)-imin [German] [ACD/IUPAC Name]
(2Z)-3,4-Diphenyl-N-(2-pyridinyl)-1,3-thiazol-2(3H)-imine [ACD/IUPAC Name]
(2Z)-3,4-Diphényl-N-(2-pyridinyl)-1,3-thiazol-2(3H)-imine [French] [ACD/IUPAC Name]
2-Pyridinamine, N-[(2Z)-3,4-diphenyl-2(3H)-thiazolylidene]- [ACD/Index Name]
(3,4-Diphenyl-3H-thiazol-2-ylidene)-pyridin-2-yl-amine
3,4-diphenyl-2-(2-pyridylazamethylene)-1,3-thiazoline
3,4-DIPHENYL-N-PYRIDIN-2-YL-1,3-THIAZOL-2-IMINE
BGNASZIXFGBEIC-XDOYNYLZSA-N
N-[(2Z)-3,4-diphenyl-1,3-thiazol-2(3H)-ylidene]pyridin-2-amine

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

A1851/0077909 [DBID]
AG-205/11944159 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 517.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 267.0±32.9 °C
Index of Refraction: 1.667
Molar Refractivity: 102.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1148.53
ACD/KOC (pH 5.5): 5340.99
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1189.91
ACD/KOC (pH 7.4): 5533.45
Polar Surface Area: 54 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 275.2±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-009  (Modified Grain method)
    Subcooled liquid VP: 2.28E-007 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):  2.408
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.127 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.624E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -10.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6923
   Biowin2 (Non-Linear Model)     :   0.5722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3635  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1801
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5040
 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):  3.04E-005 Pa (2.28E-007 mm Hg)
  Log Koa (Koawin est  ): 14.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0987 
       Octanol/air (Koa) model:  47.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.781 
       Mackay model           :  0.888 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.4956 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.874 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.834 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.587E+005
      Log Koc:  5.934 

 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 = 2.486 (BCF = 306.4)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.142E+008  hours   (2.559E+007 days)
    Half-Life from Model Lake : 6.701E+009  hours   (2.792E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       7.46e-005       2.91         1000       
   Water     10.7            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.51            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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