ChemSpider 2D Image | (2-Phenyl-1,3-thiazol-4-yl)methyl 3,3-diphenylpropanoate | C25H21NO2S

(2-Phenyl-1,3-thiazol-4-yl)methyl 3,3-diphenylpropanoate

  • Molecular FormulaC25H21NO2S
  • Average mass399.505 Da
  • Monoisotopic mass399.129303 Da
  • ChemSpider ID1788295

More details:






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

(2-Phenyl-1,3-thiazol-4-yl)methyl 3,3-diphenylpropanoate [ACD/IUPAC Name]
(2-Phenyl-1,3-thiazol-4-yl)methyl-3,3-diphenylpropanoat [German] [ACD/IUPAC Name]
3,3-Diphénylpropanoate de (2-phényl-1,3-thiazol-4-yl)méthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-phenyl-, (2-phenyl-4-thiazolyl)methyl ester [ACD/Index Name]

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

ZINC03278689 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 558.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 291.5±27.9 °C
Index of Refraction: 1.623
Molar Refractivity: 116.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.53
ACD/LogD (pH 5.5): 5.97
ACD/BCF (pH 5.5): 20239.60
ACD/KOC (pH 5.5): 42069.30
ACD/LogD (pH 7.4): 5.97
ACD/BCF (pH 7.4): 20239.69
ACD/KOC (pH 7.4): 42069.48
Polar Surface Area: 67 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 331.3±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-011  (Modified Grain method)
    Subcooled liquid VP: 4.8E-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):  0.01685
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010059 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.033E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -9.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1705
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4477  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4464  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0172
   Biowin6 (MITI Non-Linear Model):   0.0168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0729
 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):  6.4E-007 Pa (4.8E-009 mm Hg)
  Log Koa (Koawin est  ): 15.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.69 
       Octanol/air (Koa) model:  1.3E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.3612 E-12 cm3/molecule-sec
      Half-Life =     0.552 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.207E+006
      Log Koc:  6.914 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.643E-002  L/mol-sec
  Kb Half-Life at pH 8:     142.162  days   
  Kb Half-Life at pH 7:       3.892  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.045 (BCF = 1.109e+004)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.749E+008  hours   (7.289E+006 days)
    Half-Life from Model Lake : 1.908E+009  hours   (7.951E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.96  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       0.00675         13.3         1000       
   Water     2.84            900          1000       
   Soil      45.9            1.8e+003     1000       
   Sediment  51.2            8.1e+003     0          
     Persistence Time: 3.5e+003 hr




                    

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