ChemSpider 2D Image | 1-[(4S,5R)-4-Butyl-5-(4-methylphenyl)-1,3-diphenyl-4,5-dihydro-1H-pyrazol-4-yl]-1H-benzotriazole | C32H31N5

1-[(4S,5R)-4-Butyl-5-(4-methylphenyl)-1,3-diphenyl-4,5-dihydro-1H-pyrazol-4-yl]-1H-benzotriazole

  • Molecular FormulaC32H31N5
  • Average mass485.622 Da
  • Monoisotopic mass485.257935 Da
  • ChemSpider ID9937339

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-[(4S,5R)-4-Butyl-5-(4-methylphenyl)-1,3-diphenyl-4,5-dihydro-1H-pyrazol-4-yl]-1H-benzotriazol [German] [ACD/IUPAC Name]
1-[(4S,5R)-4-Butyl-5-(4-methylphenyl)-1,3-diphenyl-4,5-dihydro-1H-pyrazol-4-yl]-1H-benzotriazole [ACD/IUPAC Name]
1-[(4S,5R)-4-Butyl-5-(4-méthylphényl)-1,3-diphényl-4,5-dihydro-1H-pyrazol-4-yl]-1H-benzotriazole [French] [ACD/IUPAC Name]
1H-1,2,3-Benzotriazole, 1-[(4S,5R)-4-butyl-4,5-dihydro-5-(4-methylphenyl)-1,3-diphenyl-1H-pyrazol-4-yl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 663.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.6±3.0 kJ/mol
Flash Point: 354.9±34.3 °C
Index of Refraction: 1.653
Molar Refractivity: 152.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.72
ACD/LogD (pH 5.5): 6.81
ACD/BCF (pH 5.5): 87984.77
ACD/KOC (pH 5.5): 120443.77
ACD/LogD (pH 7.4): 6.81
ACD/BCF (pH 7.4): 87986.12
ACD/KOC (pH 7.4): 120445.62
Polar Surface Area: 46 Å2
Polarizability: 60.2±0.5 10-24cm3
Surface Tension: 47.2±7.0 dyne/cm
Molar Volume: 415.3±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) =  9.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-014  (Modified Grain method)
    Subcooled liquid VP: 1.07E-011 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):  1.404e-005
       log Kow used: 9.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2403e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.738E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.13  (KowWin est)
  Log Kaw used:  -8.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7517
   Biowin2 (Non-Linear Model)     :   0.6007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1814  (months      )
   Biowin4 (Primary Survey Model) :   3.2040  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3367
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4375
 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):  1.43E-009 Pa (1.07E-011 mm Hg)
  Log Koa (Koawin est  ): 17.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+003 
       Octanol/air (Koa) model:  1.4E+005 
   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 =  42.3186 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.033 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    :  2.569E+009
      Log Koc:  9.410 

 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 = 1.888 (BCF = 77.26)
       log Kow used: 9.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.225E+007  hours   (9.269E+005 days)
    Half-Life from Model Lake : 2.427E+008  hours   (1.011E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0433          6.06         1000       
   Water     1.33            1.44e+003    1000       
   Soil      32.7            2.88e+003    1000       
   Sediment  65.9            1.3e+004     0          
     Persistence Time: 4.98e+003 hr

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