ChemSpider 2D Image | (4-Benzothiazol-2-yl-piperidin-1-yl)-(4-nitro-phenyl)-methanone | C19H17N3O3S

(4-Benzothiazol-2-yl-piperidin-1-yl)-(4-nitro-phenyl)-methanone

  • Molecular FormulaC19H17N3O3S
  • Average mass367.422 Da
  • Monoisotopic mass367.099060 Da
  • ChemSpider ID1184044

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

(4-Benzothiazol-2-yl-piperidin-1-yl)-(4-nitro-phenyl)-methanone
[4-(1,3-Benzothiazol-2-yl)-1-piperidinyl](4-nitrophenyl)methanon [German] [ACD/IUPAC Name]
[4-(1,3-Benzothiazol-2-yl)-1-piperidinyl](4-nitrophenyl)methanone [ACD/IUPAC Name]
[4-(1,3-Benzothiazol-2-yl)-1-pipéridinyl](4-nitrophényl)méthanone [French] [ACD/IUPAC Name]
[4-(1,3-Benzothiazol-2-yl)piperidin-1-yl](4-nitrophenyl)methanone
Methanone, [4-(2-benzothiazolyl)-1-piperidinyl](4-nitrophenyl)- [ACD/Index Name]
(4-(benzo[d]thiazol-2-yl)piperidin-1-yl)(4-nitrophenyl)methanone
(4-Benzothiazol-2-ylpiperidin-1-yl)-(4-nitrophenyl)methanone
(4-Benzothiazol-2-yl-piperidin-1-yl)-(4-nitro-phenyl)methanone
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-nitrophenyl)methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 06580043 [DBID]
ZINC01326921 [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: 592.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 311.9±28.7 °C
Index of Refraction: 1.685
Molar Refractivity: 101.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 312.75
ACD/KOC (pH 5.5): 2126.48
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 312.77
ACD/KOC (pH 7.4): 2126.62
Polar Surface Area: 107 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 65.4±3.0 dyne/cm
Molar Volume: 267.4±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-011  (Modified Grain method)
    Subcooled liquid VP: 2.99E-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):  1.324
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.64008 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.792E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -14.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5324
   Biowin2 (Non-Linear Model)     :   0.1902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0886  (months      )
   Biowin4 (Primary Survey Model) :   3.3462  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3070
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2707
 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):  3.99E-007 Pa (2.99E-009 mm Hg)
  Log Koa (Koawin est  ): 17.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53 
       Octanol/air (Koa) model:  1.3E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.9440 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.734 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.78E+005
      Log Koc:  5.250 

 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 = 2.162 (BCF = 145.3)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.618E+012  hours   (1.924E+011 days)
    Half-Life from Model Lake : 5.038E+013  hours   (2.099E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       5.22e-007       5.47         1000       
   Water     8.85            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.33            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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