ChemSpider 2D Image | 1-BOC-3-(3,4-DICHLOROPHENYL)PIPERAZINE | C15H20Cl2N2O2

1-BOC-3-(3,4-DICHLOROPHENYL)PIPERAZINE

  • Molecular FormulaC15H20Cl2N2O2
  • Average mass331.237 Da
  • Monoisotopic mass330.090179 Da
  • ChemSpider ID2514172

More details:

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

185110-16-1 [RN]
1-BOC-3-(3,4-DICHLOROPHENYL)PIPERAZINE
1-Piperazinecarboxylic acid, 3-(3,4-dichlorophenyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 3-(3,4-dichlorophenyl)-1-piperazinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3-(3,4-dichlorphenyl)-1-piperazincarboxylat [German] [ACD/IUPAC Name]
3-(3,4-Dichlorophényl)-1-pipérazinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
(3S)-3-(3,4-dichlorophenyl)-1-piperazin-4-iumcarboxylic acid tert-butyl ester
[185110-16-1] [RN]
1-Piperazinecarboxylicacid, 3-(3,4-dichlorophenyl)-, 1,1-dimethylethyl ester
642412-39-3 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 420.6±45.0 °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: 208.2±28.7 °C
    Index of Refraction: 1.541
    Molar Refractivity: 84.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 12.36
    ACD/KOC (pH 5.5): 74.47
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 321.63
    ACD/KOC (pH 7.4): 1937.15
    Polar Surface Area: 42 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 41.8±3.0 dyne/cm
    Molar Volume: 268.8±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-007  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  29.91
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  132.82 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 :   2.62E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.393E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -9.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2744
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8196  (months      )
   Biowin4 (Primary Survey Model) :   3.1226  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1282
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9774
 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):  0.00173 Pa (1.3E-005 mm Hg)
  Log Koa (Koawin est  ): 13.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00173 
       Octanol/air (Koa) model:  24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0588 
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.2599 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.095 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.955E+004
      Log Koc:  4.291 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.405E-016  L/mol-sec
  Kb Half-Life at pH 8: 6.450E+013  years  
  Kb Half-Life at pH 7: 6.450E+014  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.399 (BCF = 250.5)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.067E+008  hours   (1.695E+007 days)
    Half-Life from Model Lake : 4.437E+009  hours   (1.849E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       1.31e-005       2.19         1000       
   Water     8.47            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.67            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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