Found 3343 results

Search term: MF = 'C_{29}H_{28}N_{4}O_{4}'
ChemSpider 2D Image | 4,4'-[(3,4-Dimethoxyphenyl)methylene]bis(3-methyl-1-phenyl-1H-pyrazol-5-ol) | C29H28N4O4

4,4'-[(3,4-Dimethoxyphenyl)methylene]bis(3-methyl-1-phenyl-1H-pyrazol-5-ol)

  • Molecular FormulaC29H28N4O4
  • Average mass496.557 Da
  • Monoisotopic mass496.211060 Da
  • ChemSpider ID17751971

More details:

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

1H-Pyrazol-5-ol, 4,4'-[(3,4-dimethoxyphenyl)methylene]bis[3-methyl-1-phenyl- [ACD/Index Name]
4,4'-[(3,4-Dimethoxyphenyl)methylen]bis(3-methyl-1-phenyl-1H-pyrazol-5-ol) [German] [ACD/IUPAC Name]
4,4'-[(3,4-Dimethoxyphenyl)methylene]bis(3-methyl-1-phenyl-1H-pyrazol-5-ol) [ACD/IUPAC Name]
4,4'-[(3,4-Diméthoxyphényl)méthylène]bis(3-méthyl-1-phényl-1H-pyrazol-5-ol) [French] [ACD/IUPAC Name]
4-[(3,4-dimethoxyphenyl)(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-phenyl-1H-pyrazol-5-ol
4,4'-[(3,4-dimethoxyphenyl)methanediyl]bis(3-methyl-1-phenyl-1H-pyrazol-5-ol)
4-[(3,4-dimethoxyphenyl)(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]-3-met hyl-1-phenylpyrazol-5-ol
4-[(3,4-dimethoxyphenyl)(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-phenylpyrazol-5-ol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 684.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.0±3.0 kJ/mol
Flash Point: 367.7±31.5 °C
Index of Refraction: 1.641
Molar Refractivity: 141.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4915.88
ACD/KOC (pH 5.5): 15264.78
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 4254.65
ACD/KOC (pH 7.4): 13211.53
Polar Surface Area: 95 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 47.5±7.0 dyne/cm
Molar Volume: 391.3±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) =  6.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-018  (Modified Grain method)
    Subcooled liquid VP: 3.23E-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):  0.001127
       log Kow used: 6.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.089436 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.902E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.82  (KowWin est)
  Log Kaw used:  -24.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  31.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4268
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9178  (months      )
   Biowin4 (Primary Survey Model) :   3.1691  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0654
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4347
 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):  4.31E-013 Pa (3.23E-015 mm Hg)
  Log Koa (Koawin est  ): 31.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E+006 
       Octanol/air (Koa) model:  3.57E+018 
   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 = 127.0565 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.010 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    :  8.823E+006
      Log Koc:  6.946 

 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 = 4.552 (BCF = 3.565e+004)
       log Kow used: 6.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.175E+023  hours   (4.897E+021 days)
    Half-Life from Model Lake : 1.282E+024  hours   (5.343E+022 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.97  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       1.5e-011        2.02         1000       
   Water     1.37            1.44e+003    1000       
   Soil      43.5            2.88e+003    1000       
   Sediment  55.1            1.3e+004     0          
     Persistence Time: 6.04e+003 hr

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