ChemSpider 2D Image | 2-[(E)-{[3-(3-Amino-4-cyano-1H-pyrazol-5-yl)propyl]imino}methyl]-4-nitrophenolate | C14H13N6O3

2-[(E)-{[3-(3-Amino-4-cyano-1H-pyrazol-5-yl)propyl]imino}methyl]-4-nitrophenolate

  • Molecular FormulaC14H13N6O3
  • Average mass313.292 Da
  • Monoisotopic mass313.105469 Da
  • ChemSpider ID5855903

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-4-carbonitrile, 3-amino-5-[3-[[(1E)-(2-hydroxy-5-nitrophenyl)methylene]amino]propyl]-, ion(1-) [ACD/Index Name]
2-[(E)-{[3-(3-Amino-4-cyan-1H-pyrazol-5-yl)propyl]imino}methyl]-4-nitrophenolat [German] [ACD/IUPAC Name]
2-[(E)-{[3-(3-Amino-4-cyano-1H-pyrazol-5-yl)propyl]imino}methyl]-4-nitrophenolate [ACD/IUPAC Name]
2-[(E)-{[3-(3-Amino-4-cyano-1H-pyrazol-5-yl)propyl]imino}méthyl]-4-nitrophénolate [French] [ACD/IUPAC Name]

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

ZINC05179022 [DBID]

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

Density:
Boiling Point: 653.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.7±3.0 kJ/mol
Flash Point: 348.9±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 2.02
ACD/KOC (pH 5.5): 24.94
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 1.98
ACD/KOC (pH 7.4): 24.42
Polar Surface Area: 160 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.87E-013  (Modified Grain method)
    Subcooled liquid VP: 1.32E-010 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):  988.3
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  673.57 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Phenols
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.875E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -17.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5366
   Biowin2 (Non-Linear Model)     :   0.5646
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0992  (months      )
   Biowin4 (Primary Survey Model) :   3.0835  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3743
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1019
 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):  1.76E-008 Pa (1.32E-010 mm Hg)
  Log Koa (Koawin est  ): 19.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  170 
       Octanol/air (Koa) model:  3.98E+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 =  46.8030 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2450
      Log Koc:  3.389 

 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 = 0.495 (BCF = 3.126)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.94E+016  hours   (8.084E+014 days)
    Half-Life from Model Lake : 2.117E+017  hours   (8.819E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       5.05e-009       5.48         1000       
   Water     33.5            1.44e+003    1000       
   Soil      66.4            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.52e+003 hr

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