ChemSpider 2D Image | (2Z)-4-(4-Biphenylyl)-N-(3H-indol-3-ylidenemethyl)-2-(isopropylimino)-1,3-thiazol-3(2H)-amine | C27H24N4S

(2Z)-4-(4-Biphenylyl)-N-(3H-indol-3-ylidenemethyl)-2-(isopropylimino)-1,3-thiazol-3(2H)-amine

  • Molecular FormulaC27H24N4S
  • Average mass436.571 Da
  • Monoisotopic mass436.172180 Da
  • ChemSpider ID5244449

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-4-(4-Biphenylyl)-N-(3H-indol-3-ylidenemethyl)-2-(isopropylimino)-1,3-thiazol-3(2H)-amine [ACD/IUPAC Name]
(2Z)-4-(4-Biphénylyl)-N-(3H-indol-3-ylidèneméthyl)-2-(isopropylimino)-1,3-thiazol-3(2H)-amine [French] [ACD/IUPAC Name]
(2Z)-4-(4-Biphenylyl)-N-(3H-indol-3-ylidenmethyl)-2-(isopropylimino)-1,3-thiazol-3(2H)-amin [German] [ACD/IUPAC Name]
3(2H)-Thiazolamine, 4-[1,1'-biphenyl]-4-yl-N-(3H-indol-3-ylidenemethyl)-2-[(1-methylethyl)imino]-, (2Z)- [ACD/Index 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: 616.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 326.9±34.3 °C
Index of Refraction: 1.667
Molar Refractivity: 134.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.39
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 356.90
ACD/KOC (pH 5.5): 633.71
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 712.13
ACD/KOC (pH 7.4): 1264.44
Polar Surface Area: 65 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 362.0±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) =  6.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-013  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  0.00867
       log Kow used: 6.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0211 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.399E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.23  (KowWin est)
  Log Kaw used:  -12.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6678
   Biowin2 (Non-Linear Model)     :   0.1992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2564  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2228  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8779
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6189
 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):  2.6E-008 Pa (1.95E-010 mm Hg)
  Log Koa (Koawin est  ): 18.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  115 
       Octanol/air (Koa) model:  8.71E+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 = 181.0791 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.709 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.750000 E-17 cm3/molecule-sec
      Half-Life =     0.073 Days (at 7E11 mol/cm3)
      Half-Life =      1.746 Hrs
   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    :  3.905E+008
      Log Koc:  8.592 

 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 = 4.096 (BCF = 1.249e+004)
       log Kow used: 6.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.046E+011  hours   (4.357E+009 days)
    Half-Life from Model Lake : 1.141E+012  hours   (4.753E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.92  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.15  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       0.000334        0.782        1000       
   Water     2.67            900          1000       
   Soil      45.2            1.8e+003     1000       
   Sediment  52.1            8.1e+003     0          
     Persistence Time: 3.58e+003 hr

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