ChemSpider 2D Image | MFCD00746335 | C18H14N2OS

MFCD00746335

  • Molecular FormulaC18H14N2OS
  • Average mass306.382 Da
  • Monoisotopic mass306.082672 Da
  • ChemSpider ID601361

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-Phenyl-N-(4-phenyl-1,3-thiazol-2-yl)-2-propenamide
(2E)-3-Phenyl-N-(4-phenyl-1,3-thiazol-2-yl)acrylamid [German] [ACD/IUPAC Name]
(2E)-3-Phenyl-N-(4-phenyl-1,3-thiazol-2-yl)acrylamide [ACD/IUPAC Name]
(2E)-3-Phényl-N-(4-phényl-1,3-thiazol-2-yl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 3-phenyl-N-(4-phenyl-2-thiazolyl)-, (2E)- [ACD/Index Name]
MFCD00746335
(2E)-3-phenyl-N-(4-phenyl(1,3-thiazol-2-yl))prop-2-enamide
(2E)-3-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
(E)-3-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
1107621-03-3 [RN]
More...

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

A0793/0037152 [DBID]
AG-690/11629440 [DBID]
BAS 00417267 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.699
Molar Refractivity: 92.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 493.16
ACD/KOC (pH 5.5): 2937.61
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 280.40
ACD/KOC (pH 7.4): 1670.26
Polar Surface Area: 70 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 239.4±3.0 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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.77E-011  (Modified Grain method)
    Subcooled liquid VP: 1.17E-008 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):  1.335
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.96E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.950E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -12.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0680
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5119  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0301
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4922
 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):  1.56E-006 Pa (1.17E-008 mm Hg)
  Log Koa (Koawin est  ): 17.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92 
       Octanol/air (Koa) model:  3.01E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9451 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  31.6051 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.434 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.061 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.066E+004
      Log Koc:  4.783 

 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 = 2.840 (BCF = 692.1)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  7.96E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.287E+011  hours   (5.364E+009 days)
    Half-Life from Model Lake : 1.404E+012  hours   (5.852E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       5.95e-006       6.62         1000       
   Water     9.72            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  9.15            8.1e+003     0          
     Persistence Time: 2.02e+003 hr

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