ChemSpider 2D Image | MFCD01914454 | C18H20ClN3O2

MFCD01914454

  • Molecular FormulaC18H20ClN3O2
  • Average mass345.823 Da
  • Monoisotopic mass345.124420 Da
  • ChemSpider ID10859173

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-Benzenediol, 4-[(E)-[[4-[(4-chlorophenyl)methyl]-1-piperazinyl]imino]methyl]- [ACD/Index Name]
4-[(E)-{[4-(4-Chlorbenzyl)-1-piperazinyl]imino}methyl]-1,3-benzoldiol [German] [ACD/IUPAC Name]
4-[(E)-{[4-(4-Chlorobenzyl)-1-piperazinyl]imino}methyl]-1,3-benzenediol [ACD/IUPAC Name]
4-[(E)-{[4-(4-Chlorobenzyl)-1-pipérazinyl]imino}méthyl]-1,3-benzènediol [French] [ACD/IUPAC Name]
4-[(E)-{[4-(4-Chlorobenzyl)piperazin-1-yl]imino}methyl]benzene-1,3-diol
MFCD01914454
(E)-4-(((4-(4-chlorobenzyl)piperazin-1-yl)imino)methyl)benzene-1,3-diol
2-[(E)-{[4-(4-chlorobenzyl)piperazin-4-ium-1-yl]imino}methyl]-5-hydroxyphenolate
306989-63-9 [RN]
4-(((4-(4-CHLOROBENZYL)-1-PIPERAZINYL)IMINO)METHYL)-1,3-BENZENEDIOL
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 546.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 284.4±30.1 °C
    Index of Refraction: 1.631
    Molar Refractivity: 95.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 14.19
    ACD/KOC (pH 5.5): 144.53
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 65.02
    ACD/KOC (pH 7.4): 662.53
    Polar Surface Area: 59 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 50.9±7.0 dyne/cm
    Molar Volume: 267.0±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-011  (Modified Grain method)
    Subcooled liquid VP: 2.08E-009 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):  152.5
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25878 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.967E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -16.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4268
   Biowin2 (Non-Linear Model)     :   0.0131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0863  (months      )
   Biowin4 (Primary Survey Model) :   2.9748  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1959
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6019
 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):  2.77E-007 Pa (2.08E-009 mm Hg)
  Log Koa (Koawin est  ): 19.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.8 
       Octanol/air (Koa) model:  3.46E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 319.6423 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.093 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.475E+006
      Log Koc:  6.169 

 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 = 1.296 (BCF = 19.78)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.613E+015  hours   (6.721E+013 days)
    Half-Life from Model Lake :  1.76E+016  hours   (7.332E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       2.18e-009       0.803        1000       
   Water     13.7            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.139           1.3e+004     0          
     Persistence Time: 2.44e+003 hr

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