ChemSpider 2D Image | (2Z)-3-Allyl-N-(2,5-dimethylphenyl)-4-phenyl-1,3-thiazol-2(3H)-imine | C20H20N2S

(2Z)-3-Allyl-N-(2,5-dimethylphenyl)-4-phenyl-1,3-thiazol-2(3H)-imine

  • Molecular FormulaC20H20N2S
  • Average mass320.451 Da
  • Monoisotopic mass320.134705 Da
  • ChemSpider ID1812028

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-Allyl-N-(2,5-dimethylphenyl)-4-phenyl-1,3-thiazol-2(3H)-imin [German] [ACD/IUPAC Name]
(2Z)-3-Allyl-N-(2,5-dimethylphenyl)-4-phenyl-1,3-thiazol-2(3H)-imine [ACD/IUPAC Name]
(2Z)-3-Allyl-N-(2,5-diméthylphényl)-4-phényl-1,3-thiazol-2(3H)-imine [French] [ACD/IUPAC Name]
Benzenamine, 2,5-dimethyl-N-[(2Z)-4-phenyl-3-(2-propen-1-yl)-2(3H)-thiazolylidene]- [ACD/Index Name]

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

ZINC03312092 [DBID]
ZINC03312094 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 487.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 248.7±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 101.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.40
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4194.71
ACD/KOC (pH 5.5): 13637.08
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4194.78
ACD/KOC (pH 7.4): 13637.30
Polar Surface Area: 41 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 39.5±7.0 dyne/cm
Molar Volume: 296.4±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-008  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  3.905
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3125 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.00E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.719E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -7.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8324
   Biowin2 (Non-Linear Model)     :   0.8040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3633  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2532  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0184
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7208
 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):  0.000195 Pa (1.46E-006 mm Hg)
  Log Koa (Koawin est  ): 12.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  0.899 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.358 
       Mackay model           :  0.552 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.7765 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.784 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 Hrs
   Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.58E+006
      Log Koc:  6.199 

 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 = 3.254 (BCF = 1794)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  9E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.165E+006  hours   (4.852E+004 days)
    Half-Life from Model Lake :  1.27E+007  hours   (5.293E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.00733         1.32         1000       
   Water     8.03            900          1000       
   Soil      67.7            1.8e+003     1000       
   Sediment  24.3            8.1e+003     0          
     Persistence Time: 2.14e+003 hr

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