ChemSpider 2D Image | Ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate | C18H20N2O3S

Ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate

  • Molecular FormulaC18H20N2O3S
  • Average mass344.428 Da
  • Monoisotopic mass344.119476 Da
  • ChemSpider ID8060223

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

160844-75-7 [RN]
2-(3-Cyano-4-isobutoxyphényl)-4-méthyl-1,3-thiazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
2-(3-Cyano-4-isobutoxy-phenyl)-4-methyl-thiazole-5-carboxylic acid ethyl ester
5-Thiazolecarboxylic acid, 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-, ethyl ester [ACD/Index Name]
Ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
Ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate
Ethyl-2-(3-cyan-4-isobutoxyphenyl)-4-methyl-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
[160844-75-7]
144060-97-9 [RN]
'160844-75-7
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 497.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 254.5±31.5 °C
Index of Refraction: 1.570
Molar Refractivity: 92.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 738.60
ACD/KOC (pH 5.5): 3933.73
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 738.62
ACD/KOC (pH 7.4): 3933.86
Polar Surface Area: 100 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 282.1±5.0 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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-009  (Modified Grain method)
    Subcooled liquid VP: 1.88E-007 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):  0.3823
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29968 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.450E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -9.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2513
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3629  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5232  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4136
   Biowin6 (MITI Non-Linear Model):   0.1268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1753
 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):  2.51E-005 Pa (1.88E-007 mm Hg)
  Log Koa (Koawin est  ): 14.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.812 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0426 E-12 cm3/molecule-sec
      Half-Life =     0.534 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.404 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.859 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.098E+004
      Log Koc:  4.040 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.887 (BCF = 770.7)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.929E+008  hours   (1.22E+007 days)
    Half-Life from Model Lake : 3.195E+009  hours   (1.331E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.000177        12.8         1000       
   Water     9.53            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  10.3            8.1e+003     0          
     Persistence Time: 2.05e+003 hr




                    

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