ChemSpider 2D Image | MFCD02077083 | C19H20ClN3O2

MFCD02077083

  • Molecular FormulaC19H20ClN3O2
  • Average mass357.834 Da
  • Monoisotopic mass357.124420 Da
  • ChemSpider ID4504610

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(E)-{[4-(4-Chlorbenzyl)-1-piperazinyl]imino}methyl]benzoesäure [German] [ACD/IUPAC Name]
4-[(E)-{[4-(4-Chlorobenzyl)-1-piperazinyl]imino}methyl]benzoic acid [ACD/IUPAC Name]
Acide 4-[(E)-{[4-(4-chlorobenzyl)-1-pipérazinyl]imino}méthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(E)-[[4-[(4-chlorophenyl)methyl]-1-piperazinyl]imino]methyl]- [ACD/Index Name]
MFCD02077083
(E)-4-(((4-(4-chlorobenzyl)piperazin-1-yl)imino)methyl)benzoic acid
315224-02-3 [RN]
4-(((4-(4-CHLOROBENZYL)-1-PIPERAZINYL)IMINO)METHYL)BENZOIC ACID
4-[(1E)-({4-[(4-CHLOROPHENYL)METHYL]PIPERAZIN-1-YL}IMINO)METHYL]BENZOIC ACID
4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01809741 [DBID]
BIM-0005844.P001 [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: 543.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.5±3.0 kJ/mol
    Flash Point: 282.4±30.1 °C
    Index of Refraction: 1.622
    Molar Refractivity: 99.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 1.39
    ACD/BCF (pH 5.5): 1.82
    ACD/KOC (pH 5.5): 11.49
    ACD/LogD (pH 7.4): 1.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.25
    Polar Surface Area: 56 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 49.8±7.0 dyne/cm
    Molar Volume: 283.0±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-010  (Modified Grain method)
    Subcooled liquid VP: 3.93E-008 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):  6.483
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.123E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -13.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3664
   Biowin2 (Non-Linear Model)     :   0.0201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0349  (months      )
   Biowin4 (Primary Survey Model) :   2.8859  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0251
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5932
 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):  5.24E-006 Pa (3.93E-008 mm Hg)
  Log Koa (Koawin est  ): 16.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.573 
       Octanol/air (Koa) model:  1.28E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.2663 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.041 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.826E+004
      Log Koc:  4.684 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.79E+011  hours   (3.662E+010 days)
    Half-Life from Model Lake : 9.589E+012  hours   (3.995E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       1.97e-007       2.08         1000       
   Water     9.34            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.673           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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