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3-[2-(bromomethyl)phenyl]-1H-indene

ChemSpider ID: 19416757
Molecular Formula: C₁₆H₁₃Br
Average mass: 285.178406 Da
Monoisotopic mass: 284.02005 Da
Systematic name

3-[2-(bromomethyl)phenyl]-1H-indene
SMILES and InChIs

SMILES:

BrCc3ccccc3C\2=C\Cc1ccccc1/2 Copied

Std. InChI:

InChI=1S/C16H13Br/c17-11-13-6-2-4-8-15(13)16-10-9-12-5-1-3-7-14(12)16/h1-8,10H,9,11H2 Copied

Std. InChIKey:

JCNMXFLDWLUSSL-UHFFFAOYSA-N Copied
Cite this record
CSID:19416757, http://www.chemspider.com/Chemical-Structure.19416757.html (accessed 20:51, 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:	5.874	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.87	ACD/LogD (pH 7.4):	5.87
ACD/BCF (pH 5.5):	17159.99	ACD/BCF (pH 7.4):	17159.99
ACD/KOC (pH 5.5):	37381.29	ACD/KOC (pH 7.4):	37381.29
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	0 Å²
Index of Refraction:	1.659	Molar Refractivity:	75.119 cm³
Molar Volume:	203.487 cm³	Polarizability:	29.78 10^-24cm³
Surface Tension:	50.0999984741211 dyne/cm	Density:	1.401 g/cm³
Flash Point:	192.989 °C	Enthalpy of Vaporization:	61.689 kJ/mol
Boiling Point:	392.246 °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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.2E-006  (Modified Grain method)
    Subcooled liquid VP: 7.41E-005 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):  0.655
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18494 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.04E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.698E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -3.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6203
   Biowin2 (Non-Linear Model)     :   0.0073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5230  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4031  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0790
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2291
 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):  0.00988 Pa (7.41E-005 mm Hg)
  Log Koa (Koawin est  ): 8.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000304 
       Octanol/air (Koa) model:  8.36E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0108 
       Mackay model           :  0.0237 
       Octanol/air (Koa) model:  0.00664 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.2050 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.362 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.0173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.227E+005
      Log Koc:  5.089 

 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 = 3.230 (BCF = 1698)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  9.04E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      111.1  hours   (4.629 days)
    Half-Life from Model Lake :       1354  hours   (56.4 days)

 Removal In Wastewater Treatment:
    Total removal:              80.66  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.89  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0054          0.158        1000       
   Water     10.6            900          1000       
   Soil      59.3            1.8e+003     1000       
   Sediment  30.1            8.1e+003     0          
     Persistence Time: 1.46e+003 hr