ChemSpider 2D Image | 4-Chloro-N-[4-(1-naphthyl)-1,3-thiazol-2-yl]benzamide | C20H13ClN2OS

4-Chloro-N-[4-(1-naphthyl)-1,3-thiazol-2-yl]benzamide

  • Molecular FormulaC20H13ClN2OS
  • Average mass364.848 Da
  • Monoisotopic mass364.043701 Da
  • ChemSpider ID900304

More details:

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

4-Chlor-N-[4-(1-naphthyl)-1,3-thiazol-2-yl]benzamid [German] [ACD/IUPAC Name]
4-Chloro-N-[4-(1-naphthyl)-1,3-thiazol-2-yl]benzamide [ACD/IUPAC Name]
4-Chloro-N-[4-(1-naphtyl)-1,3-thiazol-2-yl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-chloro-N-[4-(1-naphthalenyl)-2-thiazolyl]- [ACD/Index Name]
(4-chlorophenyl)-N-(4-naphthyl(1,3-thiazol-2-yl))carboxamide
199602-41-0 [RN]
4-chloro-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)benzamide
4-Chloro-N-(4-naphthalen-1-yl-thiazol-2-yl)-benzamide
4-chloro-N-[4-(naphthalen-1-yl)-1,3-thiazol-2-yl]benzamide
AC1LKTTN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/34172062 [DBID]
BIM-0030258.P001 [DBID]
CBMicro_030341 [DBID]
CDS1_004677 [DBID]
DivK1c_005717 [DBID]
EU-0067531 [DBID]
ZINC00727224 [DBID]
ZINC01200988 [DBID]
ZINC04567408 [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: 1.729
    Molar Refractivity: 104.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.31
    ACD/LogD (pH 5.5): 5.42
    ACD/BCF (pH 5.5): 7676.67
    ACD/KOC (pH 5.5): 20757.15
    ACD/LogD (pH 7.4): 4.79
    ACD/BCF (pH 7.4): 1810.47
    ACD/KOC (pH 7.4): 4895.39
    Polar Surface Area: 70 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 62.4±3.0 dyne/cm
    Molar Volume: 262.4±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) =  6.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-012  (Modified Grain method)
    Subcooled liquid VP: 2.84E-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):  0.03537
       log Kow used: 6.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017618 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.425E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.03  (KowWin est)
  Log Kaw used:  -12.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6016
   Biowin2 (Non-Linear Model)     :   0.1830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1321  (months      )
   Biowin4 (Primary Survey Model) :   3.3614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1419
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2792
 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):  3.79E-008 Pa (2.84E-010 mm Hg)
  Log Koa (Koawin est  ): 18.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  79.2 
       Octanol/air (Koa) model:  1.33E+006 
   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 =  40.0471 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.205 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    :  1.365E+005
      Log Koc:  5.135 

 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 = 3.946 (BCF = 8841)
       log Kow used: 6.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.315E+011  hours   (9.647E+009 days)
    Half-Life from Model Lake : 2.526E+012  hours   (1.052E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.51  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       6.55e-005       6.41         1000       
   Water     2.33            1.44e+003    1000       
   Soil      49.9            2.88e+003    1000       
   Sediment  47.8            1.3e+004     0          
     Persistence Time: 5.27e+003 hr

    Click to predict properties on the Chemicalize site


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