ChemSpider 2D Image | Nifenazone | C17H16N4O2

Nifenazone

  • Molecular FormulaC17H16N4O2
  • Average mass308.335 Da
  • Monoisotopic mass308.127319 Da
  • ChemSpider ID4332

More details:

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

1,5-Dimethyl-4-nicotinamido-2-phenyl-3-pyrazolone
2,3-Dimethyl-1-phenyl-4-(3-pyridinecarboxamido)-5-pyrazolone
2,3-Dimethyl-4-nicotinamido-1-phenyl-5-pyrazolone
2139-47-1 [RN]
218-387-1 [EINECS]
3-Pyridinecarboxamide, N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)- [ACD/Index Name]
4-(3-Pyridinecarboxamido)-2,3-dimethyl-1-phenyl-5-pyrazolone
4-(N-Nicotinoylamino)-1-phenyl-2,3-dimethyl-5-pyrazolone
4-Nicotinamido-1,5-dimethyl-2-phenyl-3-pyrazolone
4-Nicotinamido-2-phenyl-1,5-dimethyl-3-pyrazolone
More...

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

1834 [DBID]
BRN 0307504 [DBID]
D01437 [DBID]
DivK1c_000546 [DBID]
KBio1_000546 [DBID]
KBio2_002055 [DBID]
KBio2_004623 [DBID]
KBio2_007191 [DBID]
KBio3_002610 [DBID]
KBioGR_001455 [DBID]
More...

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: 1.671
Molar Refractivity: 86.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.50
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.56
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.72
Polar Surface Area: 66 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 65.7±5.0 dyne/cm
Molar Volume: 230.1±5.0 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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-011  (Modified Grain method)
    MP  (exp database):  253 deg C
    Subcooled liquid VP: 3.74E-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):  3498
       log Kow used: 0.58 (estimated)
       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 :   3.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.427E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -12.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7844
   Biowin2 (Non-Linear Model)     :   0.8150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2714  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5945  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0373
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1094
 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):  4.99E-007 Pa (3.74E-009 mm Hg)
  Log Koa (Koawin est  ): 13.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.02 
       Octanol/air (Koa) model:  6.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.5146 E-12 cm3/molecule-sec
      Half-Life =     0.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.830 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2294
      Log Koc:  3.361 

 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: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.705E+011  hours   (1.127E+010 days)
    Half-Life from Model Lake : 2.951E+012  hours   (1.23E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.67e-005       5.82         1000       
   Water     44              900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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