Found 1 result

Search term: NHFJDFPALCFZLB (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Ethyl (2-{[(2-naphthyloxy)acetyl]amino}-1,3-thiazol-4-yl)acetate | C19H18N2O4S

Ethyl (2-{[(2-naphthyloxy)acetyl]amino}-1,3-thiazol-4-yl)acetate

  • Molecular FormulaC19H18N2O4S
  • Average mass370.422 Da
  • Monoisotopic mass370.098724 Da
  • ChemSpider ID2398258

More details:

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

(2-{[2-(2-Naphtyloxy)acétyl]amino}-1,3-thiazol-4-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
4-Thiazoleacetic acid, 2-[[2-(2-naphthalenyloxy)acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl (2-{[(2-naphthyloxy)acetyl]amino}-1,3-thiazol-4-yl)acetate [ACD/IUPAC Name]
Ethyl-(2-{[(2-naphthyloxy)acetyl]amino}-1,3-thiazol-4-yl)acetat [German] [ACD/IUPAC Name]
{2-[2-(Naphthalen-2-yloxy)-acetylamino]-thiazol-4-yl}-acetic acid ethyl ester
2-[2-[[2-(2-naphthoxy)acetyl]amino]thiazol-4-yl]acetic acid ethyl ester
331435-10-0 [RN]
ethyl (2-{[(naphthalen-2-yloxy)acetyl]amino}-1,3-thiazol-4-yl)acetate
ethyl 2-[2-[(2-naphthalen-2-yloxyacetyl)amino]-1,3-thiazol-4-yl]acetate

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

BAS 03193682 [DBID]
MLS000528780 [DBID]
SMR000121255 [DBID]
ZINC03093767 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.655
    Molar Refractivity: 101.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 347.72
    ACD/KOC (pH 5.5): 2290.05
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 234.67
    ACD/KOC (pH 7.4): 1545.51
    Polar Surface Area: 106 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 277.0±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.73E-012  (Modified Grain method)
    Subcooled liquid VP: 9.74E-010 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):  0.9272
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6066 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.486E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -14.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1421
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3336  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7563  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3850
   Biowin6 (MITI Non-Linear Model):   0.1420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2947
 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):  1.3E-007 Pa (9.74E-010 mm Hg)
  Log Koa (Koawin est  ): 19.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.1 
       Octanol/air (Koa) model:  2.81E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.4390 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6333
      Log Koc:  3.802 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.637 (BCF = 433.3)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.46E+013  hours   (1.025E+012 days)
    Half-Life from Model Lake : 2.684E+014  hours   (1.118E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       4.67e-007       1.24         1000       
   Water     10.4            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  5.28            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement