InChI=1/C17H17N5/c1-12-8-6-7-11-14(12)19-20-16-15(21-22(2)17(16)18)13-9-4-3-5-10-13/h3-11,18-19H,1-2H3/b18-17-,20-16+

Inherent Properties, Identifiers and References

ChemSpider ID:	4924637
Empirical Formula:	C₁₇H₁₇N₅
Molecular Weight:	291.3504
Nominal Mass:	291 Da
Average Mass:	291.3504 Da
Monoisotopic Mass:	291.148396 Da

Systematic Name:

(3Z,4E)-2-methyl-4-[(2-methylphenyl)hydrazono]-5-phenyl-2,4-dihydro-3H-pyrazol-3-imine

SMILES:

N(/Nc1ccccc1C)=C\2/C(=N\N(C/2=[N@H])C)c3ccccc3 Copy

InChI:

InChI=1/C17H17N5/c1-12-8-6-7-11-14(12)19-20-16-15(21-22(2)17(16)18)13-9-4-3-5-10-13/h3-11,18-19H,1-2H3/b18-17-,20-16+ Copy

InChIKey:

UAPFWBXMMHRINR-RQIJLXGNBP

Std. InChI:

InChI=1S/C17H17N5/c1-12-8-6-7-11-14(12)19-20-16-15(21-22(2)17(16)18)13-9-4-3-5-10-13/h3-11,18-19H,1-2H3/b18-17-,20-16+ Copy

Std. InChIKey:

UAPFWBXMMHRINR-RQIJLXGNSA-N

Patents

Articles

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	2.06	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	5	#H bond donors:	2
#Freely Rotating Bonds:	3	Polar Surface Area:	43.56 Å²
Index of Refraction:	1.651	Molar Refractivity:	87.9 cm³
Molar Volume:	240.6 cm³	Polarizability:	34.84 10^-24cm³
Surface Tension:	47.4 dyne/cm	Density:	1.21 g/cm³
Flash Point:	196.1 °C	Enthalpy of Vaporization:	65.16 kJ/mol
Boiling Point:	400.7 °C at 760 mmHg	Vapour Pressure:	1.25E-06 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-008  (Modified Grain method)
    Subcooled liquid VP: 7.88E-007 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):  194.7
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2566 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.288E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -9.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7916
   Biowin2 (Non-Linear Model)     :   0.7769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5025  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3637  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0388
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2559
 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):  0.000105 Pa (7.88E-007 mm Hg)
  Log Koa (Koawin est  ): 11.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0286 
       Octanol/air (Koa) model:  0.185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.508 
       Mackay model           :  0.696 
       Octanol/air (Koa) model:  0.937 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.9891 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.602 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.856E+005
      Log Koc:  5.269 

 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 = 0.968 (BCF = 9.289)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.078E+008  hours   (8.657E+006 days)
    Half-Life from Model Lake : 2.267E+009  hours   (9.444E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.000104        4.43         1000       
   Water     20.2            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.0969          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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