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Search term: MF = 'C_{24}H_{20}N_{2}O_{2}S'
ChemSpider 2D Image | 2-(Benzyloxy)-N-(5-benzyl-1,3-thiazol-2-yl)benzamide | C24H20N2O2S

2-(Benzyloxy)-N-(5-benzyl-1,3-thiazol-2-yl)benzamide

  • Molecular FormulaC24H20N2O2S
  • Average mass400.493 Da
  • Monoisotopic mass400.124542 Da
  • ChemSpider ID1666872

More details:

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

2-(Benzyloxy)-N-(5-benzyl-1,3-thiazol-2-yl)benzamid [German] [ACD/IUPAC Name]
2-(Benzyloxy)-N-(5-benzyl-1,3-thiazol-2-yl)benzamide [ACD/IUPAC Name]
2-(Benzyloxy)-N-(5-benzyl-1,3-thiazol-2-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-(phenylmethoxy)-N-[5-(phenylmethyl)-2-thiazolyl]- [ACD/Index Name]
[2-(phenylmethoxy)phenyl]-N-[5-benzyl(1,3-thiazol-2-yl)]carboxamide
2-Benzyloxy-N-(5-benzyl-thiazol-2-yl)-benzamide
831211-40-6 [RN]
N-(5-benzyl-1,3-thiazol-2-yl)-2-phenylmethoxybenzamide

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

ZINC02876644 [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: 1.671
    Molar Refractivity: 117.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.93
    ACD/LogD (pH 5.5): 5.41
    ACD/BCF (pH 5.5): 7558.52
    ACD/KOC (pH 5.5): 20716.78
    ACD/LogD (pH 7.4): 5.16
    ACD/BCF (pH 7.4): 4304.50
    ACD/KOC (pH 7.4): 11797.99
    Polar Surface Area: 79 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 315.1±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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-013  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  0.008657
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0026949 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.027E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -13.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2098
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1710  (months      )
   Biowin4 (Primary Survey Model) :   3.4937  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1456
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6780
 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):  1.48E-008 Pa (1.11E-010 mm Hg)
  Log Koa (Koawin est  ): 20.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  203 
       Octanol/air (Koa) model:  5.01E+007 
   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 =  37.7442 E-12 cm3/molecule-sec
      Half-Life =     0.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.401 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    :  3.927E+005
      Log Koc:  5.594 

 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 = 4.300 (BCF = 1.996e+004)
       log Kow used: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.167E+012  hours   (1.319E+011 days)
    Half-Life from Model Lake : 3.455E+013  hours   (1.439E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.42  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.65  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       1.21e-005       6.8          1000       
   Water     1.6             1.44e+003    1000       
   Soil      45.1            2.88e+003    1000       
   Sediment  53.3            1.3e+004     0          
     Persistence Time: 5.83e+003 hr

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