ChemSpider 2D Image | lifibrate | C20H21Cl2NO4

lifibrate

  • Molecular FormulaC20H21Cl2NO4
  • Average mass410.291 Da
  • Monoisotopic mass409.084778 Da
  • ChemSpider ID28817

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

1-Methyl-4-piperidinyl bis(4-chloro- phenoxy)acetate
1-Methyl-4-piperidinyl bis(4-chlorophenoxy)acetate [ACD/IUPAC Name]
1-METHYL-4-PIPERIDINYL BIS(4-CHLORO-PHENOXY)-ACETATE
1-Methyl-4-piperidinyl-bis(4-chlorphenoxy)acetat [German] [ACD/IUPAC Name]
1-Methylpiperidin-4-yl bis(4-chlorophenoxy)acetate
22204-91-7 [RN]
244-839-2 [EINECS]
Acetic acid, 2,2-bis(4-chlorophenoxy)-, 1-methyl-4-piperidinyl ester [ACD/Index Name]
Bis(4-chlorophénoxy)acétate de 1-méthyl-4-pipéridinyle [French] [ACD/IUPAC Name]
Bis(4-chlorophenoxy)acetic Acid 1-Methyl-4-piperidinyl Ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3473 [DBID]
SaH 2348 [DBID]
BRN 1555154 [DBID]
SaH-2348 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 538.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.2±30.1 °C
Index of Refraction: 1.602
Molar Refractivity: 105.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 25.46
ACD/KOC (pH 5.5): 87.94
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1187.03
ACD/KOC (pH 7.4): 4099.74
Polar Surface Area: 48 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 306.9±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-009  (Modified Grain method)
    Subcooled liquid VP: 2.35E-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):  1.264
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33788 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 :   6.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.798E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -9.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4201
   Biowin2 (Non-Linear Model)     :   0.3786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6484  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0203  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2600
   Biowin6 (MITI Non-Linear Model):   0.0217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9649
 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):  3.13E-005 Pa (2.35E-007 mm Hg)
  Log Koa (Koawin est  ): 14.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0957 
       Octanol/air (Koa) model:  108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.776 
       Mackay model           :  0.885 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.9132 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.157 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.83 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.659E+004
      Log Koc:  4.563 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.038E-002  L/mol-sec
  Kb Half-Life at pH 8:     264.048  days   
  Kb Half-Life at pH 7:       7.229  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.203 (BCF = 1595)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.816E+008  hours   (7.567E+006 days)
    Half-Life from Model Lake : 1.981E+009  hours   (8.255E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       5.36e-005       2.31         1000       
   Water     2.79            4.32e+003    1000       
   Soil      81.4            8.64e+003    1000       
   Sediment  15.8            3.89e+004    0          
     Persistence Time: 9.64e+003 hr




                    

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