2D

3D

Save

Zoom

1-bromophenanthrene

ChemSpider ID: 10751724
Molecular Formula: C₁₄H₉Br
Monoisotopic mass: 255.988754 Da
Systematic name

1-bromophenanthrene
SMILES and InChIs

SMILES:

Brc3cccc2c3ccc1ccccc12 Copied

Std. InChI:

InChI=1S/C14H9Br/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9H Copied

Std. InChIKey:

RGJXEFKYMBTAOM-UHFFFAOYSA-N Copied

ChemSpider Searches

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

ACD/LogP:	5.451	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.45	ACD/LogD (pH 7.4):	5.45
ACD/BCF (pH 5.5):	8185.78	ACD/BCF (pH 7.4):	8185.78
ACD/KOC (pH 5.5):	22006.90	ACD/KOC (pH 7.4):	22006.90
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	0 Å²
Index of Refraction:	1.733	Molar Refractivity:	69.628 cm³
Molar Volume:	173.85 cm³	Polarizability:	27.603 10^-24cm³
Surface Tension:	51.3740005493164 dyne/cm	Density:	1.479 g/cm³
Flash Point:	190.306 °C	Enthalpy of Vaporization:	61.407 kJ/mol
Boiling Point:	389.679 °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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-005  (Modified Grain method)
    Subcooled liquid VP: 8.07E-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):  0.0567
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2348 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-005  atm-m3/mole
   Group Method:   1.07E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.325E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -3.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.317
      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)    :   0.1879
   Biowin6 (MITI Non-Linear Model):   0.0900
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0228
 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):  0.0108 Pa (8.07E-005 mm Hg)
  Log Koa (Koawin est  ): 8.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000279 
       Octanol/air (Koa) model:  5.09E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00997 
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  0.00406 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1836 E-12 cm3/molecule-sec
      Half-Life =     1.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.684 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.444E+004
      Log Koc:  4.537 

 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 = 3.331 (BCF = 2143)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      89.38  hours   (3.724 days)
    Half-Life from Model Lake :       1109  hours   (46.23 days)

 Removal In Wastewater Treatment:
    Total removal:              84.00  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.22  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       0.651           31.4         1000       
   Water     9.3             900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  35.4            8.1e+003     0          
     Persistence Time: 1.61e+003 hr