ChemSpider 2D Image | N-(3-(4-(2-Aminothiazol-4-yl)phenyl)propyl)acetamide | C14H17N3OS

N-(3-(4-(2-Aminothiazol-4-yl)phenyl)propyl)acetamide

  • Molecular FormulaC14H17N3OS
  • Average mass275.369 Da
  • Monoisotopic mass275.109222 Da
  • ChemSpider ID4143580

More details:

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

852916-56-4 [RN]
Acetamide, N-[3-[4-(2-amino-4-thiazolyl)phenyl]propyl]- [ACD/Index Name]
N-(3-(4-(2-Aminothiazol-4-yl)phenyl)propyl)acetamide
N-{3-[4-(2-Amino-1,3-thiazol-4-yl)phenyl]propyl}acetamid [German] [ACD/IUPAC Name]
N-{3-[4-(2-Amino-1,3-thiazol-4-yl)phenyl]propyl}acetamide [ACD/IUPAC Name]
N-{3-[4-(2-Amino-1,3-thiazol-4-yl)phényl]propyl}acétamide [French] [ACD/IUPAC Name]
MFCD06655661 [MDL number]
N-(3-[4-(2-AMINO-1,3-THIAZOL-4-YL)PHENYL]PROPYL)ACETAMIDE
N-?[3-?[4-?(2-?amino-?4-?thiazolyl)?phenyl]?propyl]?-Acetamide
N-[3-[4-(2-AMINO-1,3-THIAZOL-4-YL)PHENYL]PROPYL]ACETAMIDE

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

ZINC03888777 [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: 557.7±43.0 °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: 291.1±28.2 °C
Index of Refraction: 1.606
Molar Refractivity: 78.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.40
ACD/KOC (pH 5.5): 206.11
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.46
ACD/KOC (pH 7.4): 223.72
Polar Surface Area: 96 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 228.0±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-010  (Modified Grain method)
    Subcooled liquid VP: 4.19E-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):  104.4
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2177 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.614E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -14.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6475
   Biowin2 (Non-Linear Model)     :   0.6130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3266  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4790  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0535
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6361
 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):  5.59E-006 Pa (4.19E-008 mm Hg)
  Log Koa (Koawin est  ): 17.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.537 
       Octanol/air (Koa) model:  3.47E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9855 E-12 cm3/molecule-sec
      Half-Life =     0.510 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.116 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5958
      Log Koc:  3.775 

 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 = 1.295 (BCF = 19.72)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.441E+013  hours   (6.006E+011 days)
    Half-Life from Model Lake : 1.573E+014  hours   (6.552E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       1.65e-008       12.2         1000       
   Water     15.2            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.148           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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