ChemSpider 2D Image | 2-Chloro-4-(1-piperazinyl)phenol | C10H13ClN2O

2-Chloro-4-(1-piperazinyl)phenol

  • Molecular FormulaC10H13ClN2O
  • Average mass212.676 Da
  • Monoisotopic mass212.071640 Da
  • ChemSpider ID8596171

More details:






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

2-Chlor-4-(1-piperazinyl)phenol [German] [ACD/IUPAC Name]
2-Chloro-4-(1-piperazinyl)phenol [ACD/IUPAC Name]
2-Chloro-4-(1-pipérazinyl)phénol [French] [ACD/IUPAC Name]
85474-76-6 [RN]
Phenol, 2-chloro-4-(1-piperazinyl)- [ACD/Index Name]
P-HYDROXY-META-CHLOROPHENYLPIPERAZINE
2-chloro-4-(piperazin-1-yl)phenol
2-chloro-4-piperazin-1-ylphenol
2-chloro-4-piperazin-1-yl-phenol
MFCD16251307

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

40ARJ48C0C [DBID]
UNII:40ARJ48C0C [DBID]
UNII-40ARJ48C0C [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 398.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 194.9±27.9 °C
Index of Refraction: 1.588
Molar Refractivity: 56.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): -0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.66
ACD/BCF (pH 7.4): 1.06
ACD/KOC (pH 7.4): 18.28
Polar Surface Area: 36 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 168.1±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-006  (Modified Grain method)
    Subcooled liquid VP: 6.88E-005 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):  2.655e+004
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0734e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.957E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -10.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5283
   Biowin2 (Non-Linear Model)     :   0.0970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3486  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1705  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2018
   Biowin6 (MITI Non-Linear Model):   0.0406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1494
 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):  0.00917 Pa (6.88E-005 mm Hg)
  Log Koa (Koawin est  ): 11.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000327 
       Octanol/air (Koa) model:  0.157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0117 
       Mackay model           :  0.0255 
       Octanol/air (Koa) model:  0.926 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.8502 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0186 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  891
      Log Koc:  2.950 

 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 = 0.345 (BCF = 2.214)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  8.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.781E+008  hours   (4.075E+007 days)
    Half-Life from Model Lake : 1.067E+010  hours   (4.446E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.06e-005       1.45         1000       
   Water     35.5            900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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