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Search term: ZWPHPYIIWLMGPC-HXTKINSTCW (Found by InChIKey (skeleton match))
ChemSpider 2D Image | N-[5-(4-Chlorobenzyl)-1,3-thiazol-2-yl]-N~2~-1-naphthylglycinamide | C22H18ClN3OS

N-[5-(4-Chlorobenzyl)-1,3-thiazol-2-yl]-N2-1-naphthylglycinamide

  • Molecular FormulaC22H18ClN3OS
  • Average mass407.916 Da
  • Monoisotopic mass407.085907 Da
  • ChemSpider ID1675846

More details:

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

Acetamide, N-[5-[(4-chlorophenyl)methyl]-2-thiazolyl]-2-(1-naphthalenylamino)- [ACD/Index Name]
N-[5-(4-Chlorbenzyl)-1,3-thiazol-2-yl]-N2-1-naphthylglycinamid [German] [ACD/IUPAC Name]
N-[5-(4-Chlorobenzyl)-1,3-thiazol-2-yl]-N2-1-naphthylglycinamide [ACD/IUPAC Name]
N-[5-(4-Chlorobenzyl)-1,3-thiazol-2-yl]-N2-1-naphtylglycinamide [French] [ACD/IUPAC Name]
N-[5-(4-chlorobenzyl)-1,3-thiazol-2-yl]-N2-naphthalen-1-ylglycinamide
N-[5-(4-Chloro-benzyl)-thiazol-2-yl]-2-(naphthalen-1-ylamino)-acetamide
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(naphthalen-1-ylamino)acetamide
N-{5-[(4-chlorophenyl)methyl](1,3-thiazol-2-yl)}-2-(naphthylamino)acetamide

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

ZINC02887560 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.735
Molar Refractivity: 118.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 6130.37
ACD/KOC (pH 5.5): 17871.40
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 5313.99
ACD/KOC (pH 7.4): 15491.47
Polar Surface Area: 82 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 64.1±3.0 dyne/cm
Molar Volume: 294.5±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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-013  (Modified Grain method)
    Subcooled liquid VP: 4.48E-011 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):  0.01636
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01784 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.609E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -14.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4020
   Biowin2 (Non-Linear Model)     :   0.0311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8271  (months      )
   Biowin4 (Primary Survey Model) :   3.1224  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4340
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6528
 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):  5.97E-009 Pa (4.48E-011 mm Hg)
  Log Koa (Koawin est  ): 21.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  502 
       Octanol/air (Koa) model:  2.47E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.9396 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.512E+006
      Log Koc:  6.179 

 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 = 4.009 (BCF = 1.022e+004)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.695E+013  hours   (1.54E+012 days)
    Half-Life from Model Lake : 4.031E+014  hours   (1.68E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              92.60  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.83  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       2.91e-006       1.22         1000       
   Water     2.13            1.44e+003    1000       
   Soil      48.6            2.88e+003    1000       
   Sediment  49.3            1.3e+004     0          
     Persistence Time: 5.41e+003 hr

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