ChemSpider 2D Image | 2,2,6,6-Tetramethyl-1-{[4-(1H-tetrazol-1-yl)benzoyl]oxy}-4-piperidinyl acetate | C19H25N5O4

2,2,6,6-Tetramethyl-1-{[4-(1H-tetrazol-1-yl)benzoyl]oxy}-4-piperidinyl acetate

  • Molecular FormulaC19H25N5O4
  • Average mass387.433 Da
  • Monoisotopic mass387.190643 Da
  • ChemSpider ID512302

More details:

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

2,2,6,6-Tetramethyl-1-{[4-(1H-tetrazol-1-yl)benzoyl]oxy}-4-piperidinyl acetate [ACD/IUPAC Name]
2,2,6,6-Tetramethyl-1-{[4-(1H-tetrazol-1-yl)benzoyl]oxy}-4-piperidinyl-acetat [German] [ACD/IUPAC Name]
2,2,6,6-Tetramethyl-1-{[4-(1H-tetrazol-1-yl)benzoyl]oxy}piperidin-4-yl acetate
4-Piperidinol, 2,2,6,6-tetramethyl-1-[[4-(1H-tetrazol-1-yl)benzoyl]oxy]-, acetate (ester) [ACD/Index Name]
4-Tetrazol-1-yl-benzoic acid 4-acetoxy-2,2,6,6-tetramethyl-piperidin-1-yl ester
Acétate de 2,2,6,6-tétraméthyl-1-{[4-(1H-tétrazol-1-yl)benzoyl]oxy}-4-pipéridinyle [French] [ACD/IUPAC Name]
2,2,6,6-Tetramethyl-1-([4-(1H-tetraazol-1-yl)benzoyl]oxy)-4-piperidinyl acetate
2,2,6,6-tetramethyl-1-({[4-(1H-tetrazol-1-yl)phenyl]carbonyl}oxy)piperidin-4-yl acetate
2,2,6,6-tetramethyl-1-(4-(1,2,3,4-tetraazolyl)phenylcarbonyloxy)-4-piperidyl acetate

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

A2800/0118330 [DBID]
TimTec1_003517 [DBID]
ZINC01089638 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 497.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 254.8±31.5 °C
Index of Refraction: 1.605
Molar Refractivity: 104.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.25
ACD/KOC (pH 5.5): 370.76
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.25
ACD/KOC (pH 7.4): 370.77
Polar Surface Area: 99 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 47.2±7.0 dyne/cm
Molar Volume: 302.4±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-009  (Modified Grain method)
    Subcooled liquid VP: 2.89E-007 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):  431.2
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22401 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.793E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -13.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3694
   Biowin2 (Non-Linear Model)     :   0.1347
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0589  (months      )
   Biowin4 (Primary Survey Model) :   3.2108  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1335
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7361
 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):  3.85E-005 Pa (2.89E-007 mm Hg)
  Log Koa (Koawin est  ): 14.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0779 
       Octanol/air (Koa) model:  54.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.738 
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.4213 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.658 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.8 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.639E+004
      Log Koc:  4.822 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.193E-001  L/mol-sec
  Kb Half-Life at pH 8:      36.583  days   
  Kb Half-Life at pH 7:       1.002  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.138 (BCF = 1.373)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.537E+011  hours   (3.557E+010 days)
    Half-Life from Model Lake : 9.313E+012  hours   (3.88E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       6.95e-008       3.32         1000       
   Water     42.1            1.44e+003    1000       
   Soil      57.9            2.88e+003    1000       
   Sediment  0.0919          1.3e+004     0          
     Persistence Time: 1.31e+003 hr

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