ChemSpider 2D Image | MFCD01915165 | C25H29N5O4

MFCD01915165

  • Molecular FormulaC25H29N5O4
  • Average mass463.529 Da
  • Monoisotopic mass463.221954 Da
  • ChemSpider ID20515808

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-5-carboxylic acid, 3-(3-nitrophenyl)-, 2-[(1E)-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]hydrazide [ACD/Index Name]
MFCD01915165
N'-{(E)-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]methylen}-3-(3-nitrophenyl)-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
N'-{(E)-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]methylene}-3-(3-nitrophenyl)-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
N'-{(E)-[4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)phényl]méthylène}-3-(3-nitrophényl)-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
(E)-N'-(3,5-di-tert-butyl-4-hydroxybenzylidene)-5-(3-nitrophenyl)-1H-pyrazole-3-carbohydrazide
307349-20-8 [RN]
N'-(3,5-DITERT-BU-4-HO-BENZYLIDENE)-3-(3-NITRO-PH)-1H-PYRAZOLE-5-CARBOHYDRAZIDE
N-{(1E)-2-[3,5-bis(tert-butyl)-4-hydroxyphenyl]-1-azavinyl}[3-(3-nitrophenyl)p yrazol-5-yl]carboxamide
N-{(1E)-2-[3,5-bis(tert-butyl)-4-hydroxyphenyl]-1-azavinyl}[3-(3-nitrophenyl)pyrazol-5-yl]carboxamide

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.611
Molar Refractivity: 129.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 3065.34
ACD/KOC (pH 5.5): 10328.79
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 244.95
ACD/KOC (pH 7.4): 825.35
Polar Surface Area: 136 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 46.7±7.0 dyne/cm
Molar Volume: 373.3±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  703.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.32E-018  (Modified Grain method)
    Subcooled liquid VP: 6.31E-015 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):  0.1197
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31199 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.89E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.201E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -17.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0302
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6374  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8034  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6048
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0781
 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):  8.41E-013 Pa (6.31E-015 mm Hg)
  Log Koa (Koawin est  ): 22.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57E+006 
       Octanol/air (Koa) model:  7.24E+009 
   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 =  43.7596 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.933 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    :  1.626E+006
      Log Koc:  6.211 

 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 = 2.636 (BCF = 432.8)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.83E+016  hours   (7.623E+014 days)
    Half-Life from Model Lake : 1.996E+017  hours   (8.316E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       3.39e-005       5.87         1000       
   Water     3.03            4.32e+003    1000       
   Soil      84.6            8.64e+003    1000       
   Sediment  12.3            3.89e+004    0          
     Persistence Time: 9.28e+003 hr

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