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Search term: 116509-98-9 (Found by approved synonym)
ChemSpider 2D Image | 3-(2-Bromophenyl)-2-propyn-1-ol | C9H7BrO

3-(2-Bromophenyl)-2-propyn-1-ol

  • Molecular FormulaC9H7BrO
  • Average mass211.055 Da
  • Monoisotopic mass209.968018 Da
  • ChemSpider ID3616341

More details:

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

116509-98-9 [RN]
2-Propyn-1-ol, 3-(2-bromophenyl)- [ACD/Index Name]
3-(2-Bromophenyl)-2-propyn-1-ol [ACD/IUPAC Name]
3-(2-Bromophényl)-2-propyn-1-ol [French] [ACD/IUPAC Name]
3-(2-Bromophenyl)prop-2-yn-1-ol
3-(2-Bromphenyl)-2-propin-1-ol [German] [ACD/IUPAC Name]
1-(2-Bromophenyl)-3-hydroxyprop-1-yne
1-(2-Bromophenyl)-3-hydroxyprop-1-yne, 1-Bromo-2-(3-hydroxyprop-1-yn-1-yl)benzene
1-Bromo-2-(3-hydroxyprop-1-yn-1-yl)benzene
2-bromo-1-(3-hydroxyprop-1-yn-1-yl)benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02525607 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 303.1±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.4±3.0 kJ/mol
    Flash Point: 137.1±23.7 °C
    Index of Refraction: 1.638
    Molar Refractivity: 47.9±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 2.78
    ACD/BCF (pH 5.5): 75.76
    ACD/KOC (pH 5.5): 770.72
    ACD/LogD (pH 7.4): 2.78
    ACD/BCF (pH 7.4): 75.76
    ACD/KOC (pH 7.4): 770.72
    Polar Surface Area: 20 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 58.9±5.0 dyne/cm
    Molar Volume: 133.2±5.0 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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000152 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):  1540
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2909.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.294E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -6.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6955
   Biowin2 (Non-Linear Model)     :   0.3662
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7567  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5192  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4944
   Biowin6 (MITI Non-Linear Model):   0.4623
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6131
 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):  0.0203 Pa (0.000152 mm Hg)
  Log Koa (Koawin est  ): 8.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000148 
       Octanol/air (Koa) model:  8.87E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00532 
       Mackay model           :  0.0117 
       Octanol/air (Koa) model:  0.00705 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0511 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.134 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.09
      Log Koc:  1.945 

 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 = 0.369 (BCF = 2.338)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.397E+004  hours   (3082 days)
    Half-Life from Model Lake :  8.07E+005  hours   (3.363E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.169           8.18         1000       
   Water     22.4            360          1000       
   Soil      77.4            720          1000       
   Sediment  0.104           3.24e+003    0          
     Persistence Time: 642 hr

    Click to predict properties on the Chemicalize site


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