ChemSpider 2D Image | CAY10554 | C14H16N2OS

CAY10554

  • Molecular FormulaC14H16N2OS
  • Average mass260.355 Da
  • Monoisotopic mass260.098328 Da
  • ChemSpider ID11202966

More details:






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

267654-00-2 [RN]
2-phenyl-N-(5-propan-2-yl-2-thiazolyl)acetamide
2-phenyl-N-[5-(propan-2-yl)-1,3-thiazol-2-yl]acetamide
Benzeneacetamide, N-[5-(1-methylethyl)-2-thiazolyl]- [ACD/Index Name]
CAY10554
N-(5-Isopropyl-1,3-thiazol-2-yl)-2-phenylacetamid [German] [ACD/IUPAC Name]
N-(5-Isopropyl-1,3-thiazol-2-yl)-2-phenylacetamide [ACD/IUPAC Name]
N-(5-Isopropyl-1,3-thiazol-2-yl)-2-phénylacétamide [French] [ACD/IUPAC Name]
2-phenyl-N-(5-propan-2-yl-1,3-thiazol-2-yl)acetamide
BML-259
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.618
Molar Refractivity: 75.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 553.61
ACD/KOC (pH 5.5): 3196.68
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 543.92
ACD/KOC (pH 7.4): 3140.76
Polar Surface Area: 70 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 216.0±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-008  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  7.738
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.377 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.771E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -10.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0712
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4419  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5454  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0489
   Biowin6 (MITI Non-Linear Model):   0.0389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4485
 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):  0.000216 Pa (1.62E-006 mm Hg)
  Log Koa (Koawin est  ): 14.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0139 
       Octanol/air (Koa) model:  89.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.334 
       Mackay model           :  0.526 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5576 E-12 cm3/molecule-sec
      Half-Life =     1.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.429 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.43 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4300
      Log Koc:  3.633 

 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 = 2.390 (BCF = 245.7)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.371E+009  hours   (5.713E+007 days)
    Half-Life from Model Lake : 1.496E+010  hours   (6.232E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       8.29e-006       26.9         1000       
   Water     10.9            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.64            8.1e+003     0          
     Persistence Time: 1.89e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement