ChemSpider 2D Image | (4-chloro-3-nitrophenyl)(4-methyl-2-piperidin-1-yl-1,3-thiazol-5-yl)methanone | C16H16ClN3O3S

(4-chloro-3-nitrophenyl)(4-methyl-2-piperidin-1-yl-1,3-thiazol-5-yl)methanone

  • Molecular FormulaC16H16ClN3O3S
  • Average mass365.835 Da
  • Monoisotopic mass365.060089 Da
  • ChemSpider ID1791006

More details:






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

(4-Chlor-3-nitrophenyl)[4-methyl-2-(1-piperidinyl)-1,3-thiazol-5-yl]methanon [German] [ACD/IUPAC Name]
(4-chloro-3-nitrophenyl)(4-methyl-2-piperidin-1-yl-1,3-thiazol-5-yl)methanone
(4-Chloro-3-nitrophenyl)[4-methyl-2-(1-piperidinyl)-1,3-thiazol-5-yl]methanone [ACD/IUPAC Name]
(4-Chloro-3-nitrophényl)[4-méthyl-2-(1-pipéridinyl)-1,3-thiazol-5-yl]méthanone [French] [ACD/IUPAC Name]
Methanone, (4-chloro-3-nitrophenyl)[4-methyl-2-(1-piperidinyl)-5-thiazolyl]- [ACD/Index Name]
1-[5-(4-chloro-3-nitrobenzoyl)-4-methyl-1,3-thiazol-2-yl]piperidine
730976-51-9 [RN]
MFCD04623504 [MDL number]

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

ZINC03282522 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 520.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 268.4±32.9 °C
Index of Refraction: 1.631
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 359.29
ACD/KOC (pH 5.5): 2254.07
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 414.28
ACD/KOC (pH 7.4): 2599.09
Polar Surface Area: 107 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 262.6±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.82E-010  (Modified Grain method)
    Subcooled liquid VP: 7.73E-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):  0.04528
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.31E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.044E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -11.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0578
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6624  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6675  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3600
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5051
 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):  1.03E-005 Pa (7.73E-008 mm Hg)
  Log Koa (Koawin est  ): 16.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.291 
       Octanol/air (Koa) model:  2.32E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.913 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.2995 E-12 cm3/molecule-sec
      Half-Life =     0.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6561
      Log Koc:  3.817 

 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 = 2.653 (BCF = 449.5)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  7.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.532E+010  hours   (6.383E+008 days)
    Half-Life from Model Lake : 1.671E+011  hours   (6.963E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       1.5e-006        9.4          1000       
   Water     2.06            4.32e+003    1000       
   Soil      72.1            8.64e+003    1000       
   Sediment  25.8            3.89e+004    0          
     Persistence Time: 1.09e+004 hr




                    

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