ChemSpider 2D Image | Dimethyl 5-({[4-(3-chlorophenyl)-1-piperazinyl]acetyl}amino)isophthalate | C22H24ClN3O5

Dimethyl 5-({[4-(3-chlorophenyl)-1-piperazinyl]acetyl}amino)isophthalate

  • Molecular FormulaC22H24ClN3O5
  • Average mass445.896 Da
  • Monoisotopic mass445.140442 Da
  • ChemSpider ID3843037

More details:

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

1,3-Benzenedicarboxylic acid, 5-[[2-[4-(3-chlorophenyl)-1-piperazinyl]acetyl]amino]-, dimethyl ester [ACD/Index Name]
5-({2-[4-(3-Chlorophényl)-1-pipérazinyl]acétyl}amino)isophtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 5-({[4-(3-chlorophenyl)-1-piperazinyl]acetyl}amino)isophthalate [ACD/IUPAC Name]
Dimethyl-5-({[4-(3-chlorphenyl)-1-piperazinyl]acetyl}amino)isophthalat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 645.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.3±3.0 kJ/mol
Flash Point: 344.3±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 117.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 445.58
ACD/KOC (pH 5.5): 2560.07
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 563.74
ACD/KOC (pH 7.4): 3238.96
Polar Surface Area: 88 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 339.0±3.0 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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-012  (Modified Grain method)
    Subcooled liquid VP: 3.75E-010 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):  3.339
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  541.63 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 :   1.28E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.583E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -16.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5008
   Biowin2 (Non-Linear Model)     :   0.7438
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7238  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1264  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2228
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2213
 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):  5E-008 Pa (3.75E-010 mm Hg)
  Log Koa (Koawin est  ): 19.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  60 
       Octanol/air (Koa) model:  6.32E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.3889 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5162
      Log Koc:  3.713 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.289E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.755  days   
  Kb Half-Life at pH 7:     127.552  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.712 (BCF = 51.55)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.659E+014  hours   (4.025E+013 days)
    Half-Life from Model Lake : 1.054E+016  hours   (4.39E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       1e-008          1.17         1000       
   Water     6.1             4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  0.241           3.89e+004    0          
     Persistence Time: 6.85e+003 hr

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