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4-Bromo-4'-ethynylbiphenyl

ChemSpider ID: 15536985
Molecular Formula: C₁₄H₉Br
Average mass: 257.125305 Da
Monoisotopic mass: 255.988754 Da
Systematic name

4-Bromo-4'-ethynylbiphenyl
SMILES and InChIs

SMILES:

Brc1ccc(cc1)c2ccc(C#C)cc2 Copied

Std. InChI:

InChI=1S/C14H9Br/c1-2-11-3-5-12(6-4-11)13-7-9-14(15)10-8-13/h1,3-10H Copied

Std. InChIKey:

MMMFPKZRALWAQL-UHFFFAOYSA-N Copied
Cite this record
CSID:15536985, http://www.chemspider.com/Chemical-Structure.15536985.html (accessed 13:59, May 24, 2012) Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	5.465	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.47	ACD/LogD (pH 7.4):	5.47
ACD/BCF (pH 5.5):	8386.12	ACD/BCF (pH 7.4):	8386.12
ACD/KOC (pH 5.5):	22391.09	ACD/KOC (pH 7.4):	22391.09
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	0 Å²
Index of Refraction:	1.653	Molar Refractivity:	66.241 cm³
Molar Volume:	180.762 cm³	Polarizability:	26.26 10^-24cm³
Surface Tension:	52.3660011291504 dyne/cm	Density:	1.422 g/cm³
Flash Point:	156.592 °C	Enthalpy of Vaporization:	55.744 kJ/mol
Boiling Point:	337.209 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000197 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):  1.374
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47935 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.993E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -2.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5148
   Biowin2 (Non-Linear Model)     :   0.0894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4949  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3232  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1797
   Biowin6 (MITI Non-Linear Model):   0.0806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  0.0263 Pa (0.000197 mm Hg)
  Log Koa (Koawin est  ): 7.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000114 
       Octanol/air (Koa) model:  1.35E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00411 
       Mackay model           :  0.00905 
       Octanol/air (Koa) model:  0.00108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2764 E-12 cm3/molecule-sec
      Half-Life =     1.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.836 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): 0.00658 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.168E+004
      Log Koc:  4.501 

 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 = 3.084 (BCF = 1212)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      27.57  hours   (1.149 days)
    Half-Life from Model Lake :      435.2  hours   (18.13 days)

 Removal In Wastewater Treatment:
    Total removal:              74.83  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.77  percent
    Total to Air:                0.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.791           26.7         1000       
   Water     11.4            900          1000       
   Soil      66.5            1.8e+003     1000       
   Sediment  21.4            8.1e+003     0          
     Persistence Time: 1.31e+003 hr