ChemSpider 2D Image | N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-cyanoacetamide | C16H17N3OS

N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-cyanoacetamide

  • Molecular FormulaC16H17N3OS
  • Average mass299.391 Da
  • Monoisotopic mass299.109222 Da
  • ChemSpider ID3083893

More details:

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

2-Cyan-N-{4-[4-(2-methyl-2-propanyl)phenyl]-1,3-thiazol-2-yl}acetamid [German] [ACD/IUPAC Name]
2-Cyano-N-{4-[4-(2-methyl-2-propanyl)phenyl]-1,3-thiazol-2-yl}acetamide [ACD/IUPAC Name]
2-Cyano-N-{4-[4-(2-méthyl-2-propanyl)phényl]-1,3-thiazol-2-yl}acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-cyano-N-[4-[4-(1,1-dimethylethyl)phenyl]-2-thiazolyl]- [ACD/Index Name]
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-cyanoacetamide
546090-53-3 [RN]
MFCD03394766 [MDL number]

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

ZINC03887097 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.600
Molar Refractivity: 84.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 78.57
ACD/KOC (pH 5.5): 578.83
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 3.41
ACD/KOC (pH 7.4): 25.16
Polar Surface Area: 94 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 247.1±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-010  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  0.5624
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.244 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.079E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -13.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9382
   Biowin2 (Non-Linear Model)     :   0.9875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1888  (months      )
   Biowin4 (Primary Survey Model) :   3.4026  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1791
   Biowin6 (MITI Non-Linear Model):   0.0290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7559
 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):  2.25E-006 Pa (1.69E-008 mm Hg)
  Log Koa (Koawin est  ): 18.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33 
       Octanol/air (Koa) model:  9.79E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9709 E-12 cm3/molecule-sec
      Half-Life =     1.791 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.496 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3762
      Log Koc:  3.575 

 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 = 2.977 (BCF = 947.4)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.806E+012  hours   (1.169E+011 days)
    Half-Life from Model Lake : 3.061E+013  hours   (1.276E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       1.14e-007       43           1000       
   Water     6.96            1.44e+003    1000       
   Soil      80.3            2.88e+003    1000       
   Sediment  12.8            1.3e+004     0          
     Persistence Time: 3.27e+003 hr

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