ChemSpider 2D Image | 2-(4-Benzylpiperazin-1-yl)acetohydrazid | C13H20N4O

2-(4-Benzylpiperazin-1-yl)acetohydrazid

  • Molecular FormulaC13H20N4O
  • Average mass248.324 Da
  • Monoisotopic mass248.163712 Da
  • ChemSpider ID7822512

More details:

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

1-Piperazineacetic acid, 4-(phenylmethyl)-, hydrazide [ACD/Index Name]
2-(4-Benzyl-1-piperazinyl)acetohydrazid [German] [ACD/IUPAC Name]
2-(4-Benzyl-1-piperazinyl)acetohydrazide [ACD/IUPAC Name]
2-(4-Benzyl-1-pipérazinyl)acétohydrazide [French] [ACD/IUPAC Name]
2-(4-Benzylpiperazin-1-yl)acetohydrazid
2-(4-benzylpiperazin-1-yl)acetohydrazide
24632-70-0 [RN]
(4-Benzylpiperazin-1-yl)-acetic acid hydrazide, 6
1,4-Diiodobutane [ACD/IUPAC Name]
1-PIPERAZINEACETIC ACID 4-BENZYL-,HYDRAZIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

nchembio814-comp6 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 443.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 222.0±25.9 °C
    Index of Refraction: 1.580
    Molar Refractivity: 71.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.45
    ACD/LogD (pH 5.5): -1.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.42
    ACD/LogD (pH 7.4): -0.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 15.18
    Polar Surface Area: 62 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 50.4±3.0 dyne/cm
    Molar Volume: 214.1±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) =  -0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-008  (Modified Grain method)
    Subcooled liquid VP: 1.5E-006 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):  4058
       log Kow used: -0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.939E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.63  (KowWin est)
  Log Kaw used:  -15.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3469
   Biowin2 (Non-Linear Model)     :   0.0405
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1628  (months      )
   Biowin4 (Primary Survey Model) :   2.9183  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4556
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0340
 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):  0.0002 Pa (1.5E-006 mm Hg)
  Log Koa (Koawin est  ): 14.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.015 
       Octanol/air (Koa) model:  130 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.351 
       Mackay model           :  0.545 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2820 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.448 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5407
      Log Koc:  3.733 

 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: -0.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.543E+013  hours   (3.56E+012 days)
    Half-Life from Model Lake :  9.32E+014  hours   (3.883E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.16e-010       1.28         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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