ChemSpider 2D Image | 4-(Dimethylamino)benzaldehyde (5-[4-(2-hydroxyethyl)-1-piperazinyl]-2-nitrophenyl)hydrazone | C21H28N6O3

4-(Dimethylamino)benzaldehyde (5-[4-(2-hydroxyethyl)-1-piperazinyl]-2-nitrophenyl)hydrazone

  • Molecular FormulaC21H28N6O3
  • Average mass412.485 Da
  • Monoisotopic mass412.222290 Da
  • ChemSpider ID7870053

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[4-(3-{(2E)-2-[4-(Dimethylamino)benzyliden]hydrazino}-4-nitrophenyl)-1-piperazinyl]ethanol [German] [ACD/IUPAC Name]
2-[4-(3-{(2E)-2-[4-(Dimethylamino)benzylidene]hydrazino}-4-nitrophenyl)-1-piperazinyl]ethanol [ACD/IUPAC Name]
2-[4-(3-{(2E)-2-[4-(Diméthylamino)benzylidène]hydrazino}-4-nitrophényl)-1-pipérazinyl]éthanol [French] [ACD/IUPAC Name]
2-[4-(3-{(2E)-2-[4-(Dimethylamino)benzylidene]hydrazino}-4-nitrophenyl)piperazin-1-yl]ethanol
4-(Dimethylamino)benzaldehyde (5-[4-(2-hydroxyethyl)-1-piperazinyl]-2-nitrophenyl)hydrazone
Benzaldehyde, 4-(dimethylamino)-, 2-[5-[4-(2-hydroxyethyl)-1-piperazinyl]-2-nitrophenyl]hydrazone [ACD/Index Name]
Benzaldehyde, 4-dimethylamino-, [3-[4-(2-hydroxyethyl)-1-piperazinyl]-6-nitrophenyl]hydrazone
2-(4-{3-[(E)-2-{[4-(DIMETHYLAMINO)PHENYL]METHYLIDENE}HYDRAZIN-1-YL]-4-NITROPHENYL}PIPERAZIN-1-YL)ETHAN-1-OL
2-(4-{3-[(E)-2-{[4-(DIMETHYLAMINO)PHENYL]METHYLIDENE}HYDRAZIN-1-YL]-4-NITROPHENYL}PIPERAZIN-1-YL)ETHANOL
2-(4-{3-[N'-(4-Dimethylamino-benzylidene)-hydrazino]-4-nitro-phenyl}-piperazin-1-yl)-ethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0430/0019902 [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: 633.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.4±3.0 kJ/mol
Flash Point: 336.6±31.5 °C
Index of Refraction: 1.625
Molar Refractivity: 115.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 28.42
ACD/KOC (pH 5.5): 163.98
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 451.70
ACD/KOC (pH 7.4): 2605.83
Polar Surface Area: 100 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 51.8±7.0 dyne/cm
Molar Volume: 327.6±7.0 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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-014  (Modified Grain method)
    Subcooled liquid VP: 2.7E-012 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):  21.08
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.638 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 :   1.26E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.244E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -17.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2109
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5136  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4097  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5696
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6919
 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):  3.6E-010 Pa (2.7E-012 mm Hg)
  Log Koa (Koawin est  ): 19.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E+003 
       Octanol/air (Koa) model:  4.55E+006 
   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 = 328.0506 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.475 Min
   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    :  3.325E+004
      Log Koc:  4.522 

 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 = 0.178 (BCF = 1.507)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.437E+015  hours   (3.932E+014 days)
    Half-Life from Model Lake :  1.03E+017  hours   (4.29E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       3.07e-007       0.782        1000       
   Water     23.9            4.32e+003    1000       
   Soil      76              8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.96e+003 hr

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