ChemSpider 2D Image | N-{4-[4-(4-Methoxyphenyl)-1-piperazinyl]phenyl}hydrazinecarboxamide | C18H23N5O2

N-{4-[4-(4-Methoxyphenyl)-1-piperazinyl]phenyl}hydrazinecarboxamide

  • Molecular FormulaC18H23N5O2
  • Average mass341.408 Da
  • Monoisotopic mass341.185181 Da
  • ChemSpider ID717151

More details:

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

74852-89-4 [RN]
Hydrazinecarboxamide, N-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
N-{4-[4-(4-Methoxyphenyl)-1-piperazinyl]phenyl}hydrazincarboxamid [German] [ACD/IUPAC Name]
N-{4-[4-(4-Methoxyphenyl)-1-piperazinyl]phenyl}hydrazinecarboxamide [ACD/IUPAC Name]
N-{4-[4-(4-Méthoxyphényl)-1-pipérazinyl]phényl}hydrazinecarboxamide [French] [ACD/IUPAC Name]
N-{4-[4-(4-Methoxyphenyl)piperazin-1-yl]phenyl}hydrazinecarboxamide
1-amino-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea
1-amino-3-[4-[4-(4-methoxyphenyl)piperazino]phenyl]urea
3-amino-1-{4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl}urea
4-((4-(4-METHYLOXY-PHENYL)-PIPERAZIN-1-YL)-PHENYL)-HYDRAZINECARBOXAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-358/40633633 [DBID]
ZINC00337357 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.645
    Molar Refractivity: 97.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.06
    ACD/LogD (pH 5.5): -0.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.22
    ACD/LogD (pH 7.4): 1.19
    ACD/BCF (pH 7.4): 4.38
    ACD/KOC (pH 7.4): 91.09
    Polar Surface Area: 83 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 59.3±3.0 dyne/cm
    Molar Volume: 270.0±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.56E-011  (Modified Grain method)
    Subcooled liquid VP: 1.15E-008 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):  303.7
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  552.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.414E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -16.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3064
   Biowin2 (Non-Linear Model)     :   0.0173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8770  (months      )
   Biowin4 (Primary Survey Model) :   2.8563  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5059
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4587
 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):  1.53E-006 Pa (1.15E-008 mm Hg)
  Log Koa (Koawin est  ): 18.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96 
       Octanol/air (Koa) model:  4.35E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.5657 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.525 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.845E+004
      Log Koc:  4.266 

 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 = 0.527 (BCF = 3.369)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.011E+015  hours   (8.378E+013 days)
    Half-Life from Model Lake : 2.194E+016  hours   (9.14E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       5.35e-010       1.05         1000       
   Water     32.6            1.44e+003    1000       
   Soil      67.3            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.55e+003 hr

    Click to predict properties on the Chemicalize site


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