ChemSpider 2D Image | 2-Hydroxy-2,2-bis(3-methylphenyl)-N'-[(4-methyl-1-piperazinyl)acetyl]acetohydrazide | C23H30N4O3

2-Hydroxy-2,2-bis(3-methylphenyl)-N'-[(4-methyl-1-piperazinyl)acetyl]acetohydrazide

  • Molecular FormulaC23H30N4O3
  • Average mass410.509 Da
  • Monoisotopic mass410.231781 Da
  • ChemSpider ID1087938

More details:

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

1-Piperazineacetic acid, 4-methyl-, 2-[2-hydroxy-2,2-bis(3-methylphenyl)acetyl]hydrazide [ACD/Index Name]
2-Hydroxy-2,2-bis(3-methylphenyl)-N'-[(4-methyl-1-piperazinyl)acetyl]acetohydrazid [German] [ACD/IUPAC Name]
2-Hydroxy-2,2-bis(3-methylphenyl)-N'-[(4-methyl-1-piperazinyl)acetyl]acetohydrazide [ACD/IUPAC Name]
2-Hydroxy-2,2-bis(3-methylphenyl)-N'-[(4-methylpiperazin-1-yl)acetyl]acetohydrazide
2-Hydroxy-2,2-bis(3-méthylphényl)-N'-[2-(4-méthyl-1-pipérazinyl)acétyl]acétohydrazide [French] [ACD/IUPAC Name]
128156-86-5 [RN]
1-Piperazineacetic acid, 4-methyl-, 2-(hydroxybis(3-methylphenyl)acetyl)hydrazide
1-PIPERAZINEACETICACID, 4-METHYL-, 2-[2-HYDROXY-2,2-BIS(3-METHYLPHENYL)ACETYL]HYDRAZIDE
2-hydroxy-2,2-bis(3-methylphenyl)-N'-[2-(4-methylpiperazin-1-yl)acetyl]acetohydrazide
4-Methyl-1-piperazineacetic acid 2-(hydroxybis(3-methylphenyl)acetyl)hydrazide

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

BRN 4337311 [DBID]
MLS000581320 [DBID]
SMR000199938 [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: 658.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.8±3.0 kJ/mol
    Flash Point: 352.0±31.5 °C
    Index of Refraction: 1.584
    Molar Refractivity: 115.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 0.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.61
    ACD/LogD (pH 7.4): 1.59
    ACD/BCF (pH 7.4): 8.19
    ACD/KOC (pH 7.4): 130.59
    Polar Surface Area: 85 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 345.7±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) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.79E-018  (Modified Grain method)
    Subcooled liquid VP: 4.06E-015 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):  907.2
       log Kow used: 0.54 (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
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.53E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.447E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -16.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0670
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4206  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3890  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7068
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6885
 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):  5.41E-013 Pa (4.06E-015 mm Hg)
  Log Koa (Koawin est  ): 16.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.54E+006 
       Octanol/air (Koa) model:  2.44E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.3566 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.147E+004
      Log Koc:  4.332 

 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: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  8.53E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.391E+015  hours   (5.795E+013 days)
    Half-Life from Model Lake : 1.517E+016  hours   (6.321E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00309         1.19         1000       
   Water     51.7            4.32e+003    1000       
   Soil      48.2            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.52e+003 hr

    Click to predict properties on the Chemicalize site


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