ChemSpider 2D Image | N-(2-Amino-4-phenyl-1,3-thiazol-5-yl)acetamide | C11H11N3OS

N-(2-Amino-4-phenyl-1,3-thiazol-5-yl)acetamide

  • Molecular FormulaC11H11N3OS
  • Average mass233.290 Da
  • Monoisotopic mass233.062286 Da
  • ChemSpider ID791002

More details:






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

54167-89-4 [RN]
Acetamide, N-(2-amino-4-phenyl-5-thiazolyl)- [ACD/Index Name]
MFCD00625468 [MDL number]
N-(2-Amino-4-phenyl-1,3-thiazol-5-yl)acetamid [German] [ACD/IUPAC Name]
N-(2-Amino-4-phenyl-1,3-thiazol-5-yl)acetamide [ACD/IUPAC Name]
N-(2-Amino-4-phényl-1,3-thiazol-5-yl)acétamide [French] [ACD/IUPAC Name]
CHEMBRDG-BB 5556106
MFCD18081146
N-(2-Amino-4-phenylthiazol-5-yl)acetamide

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

IFLab1_000825 [DBID]
MLS000100638 [DBID]
SMR000018443 [DBID]
ZINC00484602 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 474.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 240.6±23.2 °C
Index of Refraction: 1.687
Molar Refractivity: 65.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.18
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 3.32
ACD/KOC (pH 5.5): 81.43
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.43
ACD/KOC (pH 7.4): 84.13
Polar Surface Area: 96 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 63.4±3.0 dyne/cm
Molar Volume: 172.8±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.39E-009  (Modified Grain method)
    Subcooled liquid VP: 3.13E-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):  1039
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1660.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.592E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -14.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7410
   Biowin2 (Non-Linear Model)     :   0.9072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5165  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6131  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0285
   Biowin6 (MITI Non-Linear Model):   0.0193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3481
 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):  4.17E-005 Pa (3.13E-007 mm Hg)
  Log Koa (Koawin est  ): 16.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0719 
       Octanol/air (Koa) model:  2.53E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.722 
       Mackay model           :  0.852 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8893 E-12 cm3/molecule-sec
      Half-Life =     2.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.251 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.787 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1290
      Log Koc:  3.111 

 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 = 0.606 (BCF = 4.041)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.515E+012  hours   (3.131E+011 days)
    Half-Life from Model Lake : 8.198E+013  hours   (3.416E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       5.92e-009       52.5         1000       
   Water     28.9            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.27e+003 hr




                    

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