ChemSpider 2D Image | nialamide | C16H18N4O2

nialamide

  • Molecular FormulaC16H18N4O2
  • Average mass298.340 Da
  • Monoisotopic mass298.142975 Da
  • ChemSpider ID4317

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

(1Z)-N-Benzyl-3-(2-isonicotinoylhydrazino)propanimidic acid [ACD/IUPAC Name]
(1Z)-N-Benzyl-3-(2-isonicotinoylhydrazino)propanimidsäure [German] [ACD/IUPAC Name]
200-079-3 [EINECS]
4-Pyridinecarboxylic acid, 2-(3-oxo-3-((phenylmethyl)amino)propyl)hydrazide
4-Pyridinecarboxylic acid, 2-[(3Z)-3-hydroxy-3-[(phenylmethyl)imino]propyl]hydrazide [ACD/Index Name]
4-Pyridinecarboxylic acid, 2-[3-oxo-3-[(phenylmethyl)amino]propyl]hydrazide [ACD/Index Name]
51-12-7 [RN]
899
Acide (1Z)-N-benzyl-3-(2-isonicotinoylhydrazino)propanimidique [French] [ACD/IUPAC Name]
N-(phenylmethyl)-3-[2-(pyridin-4-ylcarbonyl)hydrazino]propanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

252999_ALDRICH [DBID]
AIDS092586 [DBID]
AIDS-092586 [DBID]
BRN 0492941 [DBID]
CCRIS 3512 [DBID]
EU-0100865 [DBID]
Lopac-N-1392 [DBID]
MFCD00010106 [DBID]
MLS000069474 [DBID]
N1392_SIGMA [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 538.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.2±30.1 °C
Index of Refraction: 1.589
Molar Refractivity: 83.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.44
ACD/KOC (pH 5.5): 65.66
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.46
ACD/KOC (pH 7.4): 66.36
Polar Surface Area: 83 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 248.0±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) =  0.32
    Log Kow (Exper. database match) =  0.87
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.28E-011  (Modified Grain method)
    MP  (exp database):  151.6 deg C
    Subcooled liquid VP: 1.61E-009 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):  2269
       log Kow used: 0.87 (expkow database)
       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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.433E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (exp database)
  Log Kaw used:  -16.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7892
   Biowin2 (Non-Linear Model)     :   0.8354
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2935  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3382
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3132
 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):  2.15E-007 Pa (1.61E-009 mm Hg)
  Log Koa (Koawin est  ): 17.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14 
       Octanol/air (Koa) model:  2.94E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.7496 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.090 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.208E+004
      Log Koc:  4.082 

 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: 0.87 (expkow database)

 Volatilization from Water:
    Henry LC:  1.51E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.697E+014  hours   (2.791E+013 days)
    Half-Life from Model Lake : 7.306E+015  hours   (3.044E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.83e-009       2.18         1000       
   Water     42              900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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