ChemSpider 2D Image | 1-{[1-(3-Chlorophenyl)-1H-tetrazol-5-yl](4-nitrophenyl)methyl}piperidine | C19H19ClN6O2

1-{[1-(3-Chlorophenyl)-1H-tetrazol-5-yl](4-nitrophenyl)methyl}piperidine

  • Molecular FormulaC19H19ClN6O2
  • Average mass398.846 Da
  • Monoisotopic mass398.125793 Da
  • ChemSpider ID4202998

More details:

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

1-{[1-(3-Chlorophenyl)-1H-tetrazol-5-yl](4-nitrophenyl)methyl}piperidine [ACD/IUPAC Name]
1-{[1-(3-Chlorophényl)-1H-tétrazol-5-yl](4-nitrophényl)méthyl}pipéridine [French] [ACD/IUPAC Name]
1-{[1-(3-Chlorphenyl)-1H-tetrazol-5-yl](4-nitrophenyl)methyl}piperidin [German] [ACD/IUPAC Name]
Piperidine, 1-[[1-(3-chlorophenyl)-1H-tetrazol-5-yl](4-nitrophenyl)methyl]- [ACD/Index Name]
1-(3-chlorophenyl)-5-[(4-nitrophenyl)piperidylmethyl]-1,2,3,4-tetraazole
1-[[1-(3-Chloro-phenyl)-1H-tetrazol-5-yl]-(4-nitro-phenyl)-methyl]-piperidine

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

A1842/0077498 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 586.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 308.6±32.9 °C
Index of Refraction: 1.709
Molar Refractivity: 107.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 439.42
ACD/KOC (pH 5.5): 2602.70
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 507.21
ACD/KOC (pH 7.4): 3004.25
Polar Surface Area: 93 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 62.0±7.0 dyne/cm
Molar Volume: 274.7±7.0 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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-011  (Modified Grain method)
    Subcooled liquid VP: 5.35E-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):  16.35
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.952 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.213E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -13.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1351
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6868  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7106  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5861
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1855
 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):  7.13E-007 Pa (5.35E-009 mm Hg)
  Log Koa (Koawin est  ): 17.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21 
       Octanol/air (Koa) model:  4.98E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.8475 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.137 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.361E+006
      Log Koc:  6.867 

 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 = 1.913 (BCF = 81.77)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.95E+012  hours   (1.646E+011 days)
    Half-Life from Model Lake : 4.309E+013  hours   (1.796E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       1.35e-007       2.27         1000       
   Water     5.1             4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.408           3.89e+004    0          
     Persistence Time: 7.4e+003 hr

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