ChemSpider 2D Image | MFCD01078083 | C16H11ClN2OS

MFCD01078083

  • Molecular FormulaC16H11ClN2OS
  • Average mass314.789 Da
  • Monoisotopic mass314.028076 Da
  • ChemSpider ID593816

More details:

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

Benzamide, N-[4-(4-chlorophenyl)-2-thiazolyl]- [ACD/Index Name]
MFCD01078083
N-(4-(4-CHLOROPHENYL)-1,3-THIAZOL-2-YL)BENZAMIDE
N-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]benzamide [ACD/IUPAC Name]
N-[4-(4-Chlorophényl)-1,3-thiazol-2-yl]benzamide [French] [ACD/IUPAC Name]
N-[4-(4-Chlorphenyl)-1,3-thiazol-2-yl]benzamid [German] [ACD/IUPAC Name]
87637-30-7 [RN]
AC1LE7OM
AC1Q3ISK
AGN-PC-0JUVB8
More...

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

BAS 00473252 [DBID]
ZINC00046947 [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: 1.685
Molar Refractivity: 86.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1189.23
ACD/KOC (pH 5.5): 5483.84
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 361.02
ACD/KOC (pH 7.4): 1664.74
Polar Surface Area: 70 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 228.2±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-010  (Modified Grain method)
    Subcooled liquid VP: 1.87E-008 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):  0.7133
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.85801 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.010E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -11.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7535
   Biowin2 (Non-Linear Model)     :   0.7337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2647  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4385  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0094
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8702
 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):  2.49E-006 Pa (1.87E-008 mm Hg)
  Log Koa (Koawin est  ): 16.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2 
       Octanol/air (Koa) model:  8.81E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7039 E-12 cm3/molecule-sec
      Half-Life =     2.888 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.653 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.204E+004
      Log Koc:  4.081 

 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 = 3.041 (BCF = 1099)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.103E+010  hours   (8.762E+008 days)
    Half-Life from Model Lake : 2.294E+011  hours   (9.558E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       2.14e-005       69.3         1000       
   Water     8.78            900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  14.8            8.1e+003     0          
     Persistence Time: 2.15e+003 hr

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