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Search term: MLHFXOOXBZMGSH-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | brolaconazole | C17H15BrN2

brolaconazole

  • Molecular FormulaC17H15BrN2
  • Average mass327.218 Da
  • Monoisotopic mass326.041840 Da
  • ChemSpider ID164907

More details:

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

( -)-1-(p-Bromo-β-phenylphenethyl)imidazole.
(±)-1-(2-(4-Bromophenyl)-2-phenylethyl)-1H-imidazole
(±)-1-(p-Bromo-b-phenylphenethyl)imidazole
1-[2-(4-Bromophenyl)-2-phenylethyl]-1H-imidazole [ACD/IUPAC Name]
1-[2-(4-Bromophényl)-2-phényléthyl]-1H-imidazole [French] [ACD/IUPAC Name]
1-[2-(4-Bromphenyl)-2-phenylethyl]-1H-imidazol [German] [ACD/IUPAC Name]
108894-40-2 [RN]
118528-04-4 [RN]
1H-Imidazole, 1-[2-(4-bromophenyl)-2-phenylethyl]- [ACD/Index Name]
brolaconazole [INN]
More...

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

6203 [DBID]
6CHG505391 [DBID]
UNII:6CHG505391 [DBID]
85KW4HY33I [DBID]
WJX6I92RLN [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 501.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 256.8±28.7 °C
Index of Refraction: 1.624
Molar Refractivity: 87.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 58.58
ACD/KOC (pH 5.5): 279.34
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 882.77
ACD/KOC (pH 7.4): 4209.48
Polar Surface Area: 18 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 44.8±7.0 dyne/cm
Molar Volume: 248.8±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-008  (Modified Grain method)
    Subcooled liquid VP: 9.43E-007 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):  0.6578
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.153E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -4.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6642
   Biowin2 (Non-Linear Model)     :   0.2810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2872  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1585  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0437
   Biowin6 (MITI Non-Linear Model):   0.0361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1463
 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):  0.000126 Pa (9.43E-007 mm Hg)
  Log Koa (Koawin est  ): 9.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0239 
       Octanol/air (Koa) model:  0.00141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.463 
       Mackay model           :  0.656 
       Octanol/air (Koa) model:  0.101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.6380 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.56 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.645E+004
      Log Koc:  4.883 

 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 = 3.006 (BCF = 1014)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3839  hours   (160 days)
    Half-Life from Model Lake : 4.203E+004  hours   (1751 days)

 Removal In Wastewater Treatment:
    Total removal:              70.79  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       0.154           5.63         1000       
   Water     12.4            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  18.8            8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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