ChemSpider 2D Image | (2R)-1,1,1-Tribromo-6-phenyl-3,5-hexadiyn-2-ol | C12H7Br3O

(2R)-1,1,1-Tribromo-6-phenyl-3,5-hexadiyn-2-ol

  • Molecular FormulaC12H7Br3O
  • Average mass406.895 Da
  • Monoisotopic mass403.804688 Da
  • ChemSpider ID9352340

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-1,1,1-Tribrom-6-phenyl-3,5-hexadiin-2-ol [German] [ACD/IUPAC Name]
(2R)-1,1,1-Tribromo-6-phenyl-3,5-hexadiyn-2-ol [ACD/IUPAC Name]
(2R)-1,1,1-Tribromo-6-phényl-3,5-hexadiyn-2-ol [French] [ACD/IUPAC Name]
3,5-Hexadiyn-2-ol, 1,1,1-tribromo-6-phenyl-, (2R)- [ACD/Index Name]
(2R)-1,1,1-TRIBROMO-6-PHENYLHEXA-3,5-DIYN-2-OL
819851-08-6 [RN]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 405.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 198.8±28.7 °C
Index of Refraction: 1.703
Molar Refractivity: 75.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.45
ACD/LogD (pH 5.5): 6.45
ACD/BCF (pH 5.5): 46967.89
ACD/KOC (pH 5.5): 76852.30
ACD/LogD (pH 7.4): 6.45
ACD/BCF (pH 7.4): 46943.56
ACD/KOC (pH 7.4): 76812.48
Polar Surface Area: 20 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 73.6±5.0 dyne/cm
Molar Volume: 194.1±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-009  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  2.399
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.535 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.436E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -8.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5182
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3567  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3477  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0110
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2870
 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):  1.55E-005 Pa (1.16E-007 mm Hg)
  Log Koa (Koawin est  ): 12.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.194 
       Octanol/air (Koa) model:  1.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.875 
       Mackay model           :  0.939 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.8353 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.787 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.039000 E-17 cm3/molecule-sec
      Half-Life =    29.385 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1235
      Log Koc:  3.092 

 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 = 1.872 (BCF = 74.42)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.529E+007  hours   (1.054E+006 days)
    Half-Life from Model Lake : 2.759E+008  hours   (1.15E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.00322         3.56         1000       
   Water     10.8            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  3.88            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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