ChemSpider 2D Image | N-(5-Benzyl-1,3-thiazol-2-yl)-3-nitrobenzamide | C17H13N3O3S

N-(5-Benzyl-1,3-thiazol-2-yl)-3-nitrobenzamide

  • Molecular FormulaC17H13N3O3S
  • Average mass339.368 Da
  • Monoisotopic mass339.067749 Da
  • ChemSpider ID631171

More details:

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

Benzamide, 3-nitro-N-[5-(phenylmethyl)-2-thiazolyl]- [ACD/Index Name]
N-(5-Benzyl-1,3-thiazol-2-yl)-3-nitrobenzamid [German] [ACD/IUPAC Name]
N-(5-Benzyl-1,3-thiazol-2-yl)-3-nitrobenzamide [ACD/IUPAC Name]
N-(5-Benzyl-1,3-thiazol-2-yl)-3-nitrobenzamide [French] [ACD/IUPAC Name]
(3-nitrophenyl)-N-[5-benzyl(1,3-thiazol-2-yl)]carboxamide
303791-90-4 [RN]
MFCD00648467
N-(5-benzylthiazol-2-yl)-3-nitrobenzamide
N-(5-Benzyl-thiazol-2-yl)-3-nitro-benzamide

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

BAS 00634597 [DBID]
ZINC00127576 [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: 1.695
    Molar Refractivity: 93.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.46
    ACD/LogD (pH 5.5): 3.72
    ACD/BCF (pH 5.5): 389.83
    ACD/KOC (pH 5.5): 2427.42
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 54.39
    ACD/KOC (pH 7.4): 338.66
    Polar Surface Area: 116 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 66.1±3.0 dyne/cm
    Molar Volume: 242.3±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-011  (Modified Grain method)
    Subcooled liquid VP: 2.47E-009 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):  0.4015
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5314 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.635E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -13.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6739
   Biowin2 (Non-Linear Model)     :   0.6789
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1726  (months      )
   Biowin4 (Primary Survey Model) :   3.3915  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3320
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8038
 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):  3.29E-007 Pa (2.47E-009 mm Hg)
  Log Koa (Koawin est  ): 18.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11 
       Octanol/air (Koa) model:  6.52E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8210 E-12 cm3/molecule-sec
      Half-Life =     1.368 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.411 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.549E+004
      Log Koc:  4.190 

 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 = 2.782 (BCF = 606)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.536E+012  hours   (1.473E+011 days)
    Half-Life from Model Lake : 3.858E+013  hours   (1.607E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       7.41e-007       32.8         1000       
   Water     7.63            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  7.89            1.3e+004     0          
     Persistence Time: 3.1e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement