ChemSpider 2D Image | 3,4,5-triphenyl-1H-pyrazole-1-nonanoic acid | C30H32N2O2

3,4,5-triphenyl-1H-pyrazole-1-nonanoic acid

  • Molecular FormulaC30H32N2O2
  • Average mass452.587 Da
  • Monoisotopic mass452.246368 Da
  • ChemSpider ID116453

More details:

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

134701-70-5 [RN]
1H-Pyrazole-1-nonanoic acid, 3,4,5-triphenyl- [ACD/Index Name]
3,4,5-triphenyl-1H-pyrazole-1-nonanoic acid
9-(3,4,5-Triphenyl-1H-pyrazol-1-yl)nonanoic acid [ACD/IUPAC Name]
9-(3,4,5-Triphenyl-1H-pyrazol-1-yl)nonansäure [German] [ACD/IUPAC Name]
Acide 9-(3,4,5-triphényl-1H-pyrazol-1-yl)nonanoïque [French] [ACD/IUPAC Name]
3,4,5-Tpna
9-(3,4,5-Triphenyl-pyrazol-1-yl)-nonanoic acid
9-(3,4,5-TRIPHENYLPYRAZOL-1-YL)NONANOIC ACID
9-[3,4,5-tri(phenyl)-1-pyrazolyl]nonanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

91L70Q8BIT [DBID]
UNII:91L70Q8BIT [DBID]
UNII-91L70Q8BIT [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 582.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 305.9±30.1 °C
Index of Refraction: 1.593
Molar Refractivity: 139.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.45
ACD/LogD (pH 5.5): 6.32
ACD/BCF (pH 5.5): 24311.18
ACD/KOC (pH 5.5): 28451.26
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 389.84
ACD/KOC (pH 7.4): 456.23
Polar Surface Area: 55 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 44.0±7.0 dyne/cm
Molar Volume: 411.1±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) =  8.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-015  (Modified Grain method)
    Subcooled liquid VP: 3.05E-012 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):  0.0001644
       log Kow used: 8.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6718e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.503E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.59  (KowWin est)
  Log Kaw used:  -10.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9890
   Biowin2 (Non-Linear Model)     :   0.9323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6296  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0654
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4539
 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):  4.07E-010 Pa (3.05E-012 mm Hg)
  Log Koa (Koawin est  ): 18.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E+003 
       Octanol/air (Koa) model:  1.21E+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 =  57.1708 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6.406E+006
      Log Koc:  6.807 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.454E+008  hours   (2.689E+007 days)
    Half-Life from Model Lake :  7.04E+009  hours   (2.934E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0521          4.49         1000       
   Water     1.84            900          1000       
   Soil      30.5            1.8e+003     1000       
   Sediment  67.6            8.1e+003     0          
     Persistence Time: 3.26e+003 hr

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