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Search term: PLLXNLLYSXPBLU-ZYRLFCFXSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | (1E,2E)-N-[4-(6-Methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenyl-2-propen-1-imine | C23H18N2S

(1E,2E)-N-[4-(6-Methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenyl-2-propen-1-imine

  • Molecular FormulaC23H18N2S
  • Average mass354.467 Da
  • Monoisotopic mass354.119080 Da
  • ChemSpider ID4860126
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E,2E)-N-[4-(6-Methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenyl-2-propen-1-imin [German] [ACD/IUPAC Name]
(1E,2E)-N-[4-(6-Methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenyl-2-propen-1-imine [ACD/IUPAC Name]
(1E,2E)-N-[4-(6-Méthyl-1,3-benzothiazol-2-yl)phényl]-3-phényl-2-propén-1-imine [French] [ACD/IUPAC Name]
Benzenamine, 4-(6-methyl-2-benzothiazolyl)-N-[(1E,2E)-3-phenyl-2-propen-1-ylidene]- [ACD/Index Name]

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

ZINC01951220 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 552.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 287.6±32.9 °C
Index of Refraction: 1.638
Molar Refractivity: 112.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.53
ACD/LogD (pH 5.5): 6.00
ACD/BCF (pH 5.5): 21248.61
ACD/KOC (pH 5.5): 43506.35
ACD/LogD (pH 7.4): 6.00
ACD/BCF (pH 7.4): 21340.03
ACD/KOC (pH 7.4): 43693.53
Polar Surface Area: 53 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 44.4±7.0 dyne/cm
Molar Volume: 311.7±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) =  6.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.86E-011  (Modified Grain method)
    Subcooled liquid VP: 9.75E-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):  0.01785
       log Kow used: 6.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0086468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.054E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.46  (KowWin est)
  Log Kaw used:  -7.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7616
   Biowin2 (Non-Linear Model)     :   0.5870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3630  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2727  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2406
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7756
 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):  1.3E-006 Pa (9.75E-009 mm Hg)
  Log Koa (Koawin est  ): 14.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31 
       Octanol/air (Koa) model:  41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.9755 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  85.5755 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.646 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.500 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.61E+007
      Log Koc:  7.417 

 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 = 4.271 (BCF = 1.867e+004)
       log Kow used: 6.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.612E+006  hours   (1.088E+005 days)
    Half-Life from Model Lake :  2.85E+007  hours   (1.187E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.38  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.60  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       0.0242          1.81         1000       
   Water     2.64            900          1000       
   Soil      33.4            1.8e+003     1000       
   Sediment  64              8.1e+003     0          
     Persistence Time: 2.96e+003 hr




                    

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