ChemSpider 2D Image | 2,5-Dichloro-N-(2,2,6,6-tetramethyl-4-piperidinyl)benzamide | C16H22Cl2N2O

2,5-Dichloro-N-(2,2,6,6-tetramethyl-4-piperidinyl)benzamide

  • Molecular FormulaC16H22Cl2N2O
  • Average mass329.265 Da
  • Monoisotopic mass328.110931 Da
  • ChemSpider ID741285

More details:

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

2,5-Dichlor-N-(2,2,6,6-tetramethyl-4-piperidinyl)benzamid [German] [ACD/IUPAC Name]
2,5-Dichloro-N-(2,2,6,6-tetramethyl-4-piperidinyl)benzamide [ACD/IUPAC Name]
2,5-Dichloro-N-(2,2,6,6-tétraméthyl-4-pipéridinyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2,5-dichloro-N-(2,2,6,6-tetramethyl-4-piperidinyl)- [ACD/Index Name]
2,5-dichloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
2,5-Dichloro-N-(2,2,6,6-tetramethyl-piperidin-4-yl)-benzamide
723740-37-2 [RN]

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

AO-081/42190352 [DBID]
BAS 07398004 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 410.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 201.9±28.7 °C
Index of Refraction: 1.563
Molar Refractivity: 88.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.21
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.01
Polar Surface Area: 41 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 44.8±5.0 dyne/cm
Molar Volume: 271.0±5.0 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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.77E-009  (Modified Grain method)
    Subcooled liquid VP: 4.22E-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):  2.772
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.214E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -10.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2221
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6043  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9838  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1182
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8327
 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):  5.63E-005 Pa (4.22E-007 mm Hg)
  Log Koa (Koawin est  ): 14.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0533 
       Octanol/air (Koa) model:  36.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.658 
       Mackay model           :  0.81 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.3939 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.734 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.394E+004
      Log Koc:  4.144 

 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 = 2.432 (BCF = 270.4)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.505E+008  hours   (2.294E+007 days)
    Half-Life from Model Lake : 6.005E+009  hours   (2.502E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       1.18e-005       3.04         1000       
   Water     3.98            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  2.05            3.89e+004    0          
     Persistence Time: 8.17e+003 hr

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