ChemSpider 2D Image | (E)-1-Phenyl-N-(4-phenyl-1,3-thiazol-2-yl)methanimine | C16H12N2S

(E)-1-Phenyl-N-(4-phenyl-1,3-thiazol-2-yl)methanimine

  • Molecular FormulaC16H12N2S
  • Average mass264.345 Da
  • Monoisotopic mass264.072113 Da
  • ChemSpider ID7852002

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-Phenyl-N-(4-phenyl-1,3-thiazol-2-yl)methanimin [German] [ACD/IUPAC Name]
(E)-1-Phenyl-N-(4-phenyl-1,3-thiazol-2-yl)methanimine [ACD/IUPAC Name]
(E)-1-Phényl-N-(4-phényl-1,3-thiazol-2-yl)méthanimine [French] [ACD/IUPAC Name]
2-Thiazolamine, 4-phenyl-N-[(1E)-phenylmethylene]- [ACD/Index Name]
4-phenyl-N-[(E)-phenylmethylidene]-1,3-thiazol-2-amine
[1-Phenyl-meth-(E)-ylidene]-(4-phenyl-thiazol-2-yl)-amine
13148-56-6 [RN]
2-(Benzylideneamino)-4-phenylthiazole
2-27-00-00429 [Beilstein]
2-THIAZOLAMINE,4-PHENYL-N-(PHENYLMETHYLENE)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0192142 [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: 450.5±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 226.2±26.8 °C
Index of Refraction: 1.642
Molar Refractivity: 82.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 820.75
ACD/KOC (pH 5.5): 4195.34
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 853.03
ACD/KOC (pH 7.4): 4360.38
Polar Surface Area: 53 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 46.4±7.0 dyne/cm
Molar Volume: 228.6±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-007  (Modified Grain method)
    Subcooled liquid VP: 5.18E-006 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):  8.077
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.541 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.102E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -6.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8779
   Biowin2 (Non-Linear Model)     :   0.9455
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6590  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4761  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0064
   Biowin6 (MITI Non-Linear Model):   0.0287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2558
 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):  0.000691 Pa (5.18E-006 mm Hg)
  Log Koa (Koawin est  ): 10.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00434 
       Octanol/air (Koa) model:  0.0104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.136 
       Mackay model           :  0.258 
       Octanol/air (Koa) model:  0.455 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6213 E-12 cm3/molecule-sec
      Half-Life =     0.847 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.169 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.266E+005
      Log Koc:  5.630 

 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 = 2.353 (BCF = 225.6)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.773E+005  hours   (7386 days)
    Half-Life from Model Lake : 1.934E+006  hours   (8.058E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.0425          20.3         1000       
   Water     11.4            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  2.5             8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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