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ChemSpider 2D Image | 4-Diphenylacetoxy-1-(2-chloroethyl)piperidine | C21H24ClNO2

4-Diphenylacetoxy-1-(2-chloroethyl)piperidine

  • Molecular FormulaC21H24ClNO2
  • Average mass357.874 Da
  • Monoisotopic mass357.149567 Da
  • ChemSpider ID116078

More details:

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

1-(2-Chlorethyl)-4-piperidinyl-diphenylacetat [German] [ACD/IUPAC Name]
1-(2-Chloroethyl)-4-piperidinyl diphenylacetate [ACD/IUPAC Name]
1-(2-Chloroethyl)piperidin-4-yl diphenylacetate
4-Diphenylacetoxy-1-(2-chloroethyl)piperidine
Benzeneacetic acid, α-phenyl-, 1-(2-chloroethyl)-4-piperidinyl ester [ACD/Index Name]
Diphénylacétate de 1-(2-chloroéthyl)-4-pipéridinyle [French] [ACD/IUPAC Name]
130817-71-9 [RN]
16846-34-7 [RN]
4-Damp mustard
N-(2-chloroethyl)-4-piperidinyl diphenylacetate

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

Lopac-D-142 [DBID]
NCGC00015314-01 [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: 469.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 238.0±28.7 °C
Index of Refraction: 1.591
Molar Refractivity: 101.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 34.79
ACD/KOC (pH 5.5): 169.96
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 737.13
ACD/KOC (pH 7.4): 3601.50
Polar Surface Area: 30 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 300.6±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-008  (Modified Grain method)
    Subcooled liquid VP: 6.9E-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):  3.325
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.455 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 :   2.73E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.102E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -7.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7455
   Biowin2 (Non-Linear Model)     :   0.8915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0897  (months      )
   Biowin4 (Primary Survey Model) :   3.1130  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1700
   Biowin6 (MITI Non-Linear Model):   0.0241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0695
 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):  9.2E-005 Pa (6.9E-007 mm Hg)
  Log Koa (Koawin est  ): 12.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0326 
       Octanol/air (Koa) model:  1.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.541 
       Mackay model           :  0.723 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.3071 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.632 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.943E+005
      Log Koc:  5.469 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.831E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.234  years  
  Kb Half-Life at pH 7:      22.340  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.114 (BCF = 1301)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.057E+006  hours   (1.69E+005 days)
    Half-Life from Model Lake : 4.426E+007  hours   (1.844E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.00265         6.07         1000       
   Water     6.41            1.44e+003    1000       
   Soil      76.1            2.88e+003    1000       
   Sediment  17.5            1.3e+004     0          
     Persistence Time: 3.4e+003 hr

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