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ChemSpider 2D Image | 2-[4-(4-Bromophenyl)-1H-pyrazol-3-yl]-5-methoxyphenol | C16H13BrN2O2

2-[4-(4-Bromophenyl)-1H-pyrazol-3-yl]-5-methoxyphenol

  • Molecular FormulaC16H13BrN2O2
  • Average mass345.191 Da
  • Monoisotopic mass344.016022 Da
  • ChemSpider ID20195315

More details:






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

2-[4-(4-Bromophenyl)-1H-pyrazol-3-yl]-5-methoxyphenol [ACD/IUPAC Name]
2-[4-(4-Bromophényl)-1H-pyrazol-3-yl]-5-méthoxyphénol [French] [ACD/IUPAC Name]
2-[4-(4-Bromphenyl)-1H-pyrazol-3-yl]-5-methoxyphenol [German] [ACD/IUPAC Name]
Phenol, 2-[4-(4-bromophenyl)-1H-pyrazol-3-yl]-5-methoxy- [ACD/Index Name]
phenol, 2-[4-(4-bromophenyl)-1H-pyrazol-5-yl]-5-methoxy-
2-(4-(4-bromophenyl)-1H-pyrazol-3-yl)-5-methoxyphenol
2-[4-(4-Bromo-phenyl)-1H-pyrazol-3-yl]-5-methoxy-phenol
2-[4-(4-bromophenyl)-1H-pyrazol-5-yl]-5-methoxyphenol
2-[4-(4-bromophenyl)pyrazol-3-yl]-5-methoxyphenol
312311-83-4 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 509.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 261.8±30.1 °C
Index of Refraction: 1.653
Molar Refractivity: 84.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 708.07
ACD/KOC (pH 5.5): 3814.10
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 601.16
ACD/KOC (pH 7.4): 3238.19
Polar Surface Area: 58 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 230.2±3.0 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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-011  (Modified Grain method)
    Subcooled liquid VP: 1.88E-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):  8.299
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.981 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.140E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -11.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7206
   Biowin2 (Non-Linear Model)     :   0.3979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2986  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3130  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1776
   Biowin6 (MITI Non-Linear Model):   0.0413
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2518
 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):  2.51E-007 Pa (1.88E-009 mm Hg)
  Log Koa (Koawin est  ): 15.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12 
       Octanol/air (Koa) model:  1.35E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.9696 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.7E+004
      Log Koc:  4.431 

 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 = 2.440 (BCF = 275.1)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.037E+010  hours   (8.488E+008 days)
    Half-Life from Model Lake : 2.222E+011  hours   (9.259E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.000258        1.28         1000       
   Water     10.9            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  3.09            8.1e+003     0          
     Persistence Time: 1.89e+003 hr




                    

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