ChemSpider 2D Image | 6-(Bromomethyl)benzo[pqr]tetraphene | C21H13Br

6-(Bromomethyl)benzo[pqr]tetraphene

  • Molecular FormulaC21H13Br
  • Average mass345.232 Da
  • Monoisotopic mass344.020050 Da
  • ChemSpider ID36169

More details:

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

6-bromomethylbenzo[a]pyrene
6-(Brommethyl)benzo[pqr]tetraphen [German] [ACD/IUPAC Name]
6-(Bromomethyl)benzo[pqr]tetraphene [ACD/IUPAC Name]
6-(Bromométhyl)benzo[pqr]tétraphène [French] [ACD/IUPAC Name]
Benzo[a]pyrene, 6-(bromomethyl)- [ACD/Index Name]
49852-85-9 [RN]
6-(bromomethyl)benzo[a]pyrene
6-[bromo(13c)methyl]benzo[pqr]tetraphene
6-bromomethylbenzo(a)pyrene
Benzo(a)pyrene, 6-bromomethyl-

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

BRN 2468290 [DBID]
CCRIS 2792 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 530.0±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 268.8±14.5 °C
Index of Refraction: 1.876
Molar Refractivity: 103.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.10
ACD/LogD (pH 5.5): 7.02
ACD/BCF (pH 5.5): 126537.46
ACD/KOC (pH 5.5): 156223.41
ACD/LogD (pH 7.4): 7.02
ACD/BCF (pH 7.4): 126537.46
ACD/KOC (pH 7.4): 156223.41
Polar Surface Area: 0 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 65.8±3.0 dyne/cm
Molar Volume: 225.6±3.0 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) =  7.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-010  (Modified Grain method)
    Subcooled liquid VP: 4.38E-008 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):  0.0005407
       log Kow used: 7.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00013409 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.680E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.00  (KowWin est)
  Log Kaw used:  -5.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1203
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6658  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6828  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1835
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1381
 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):  5.84E-006 Pa (4.38E-008 mm Hg)
  Log Koa (Koawin est  ): 12.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.514 
       Octanol/air (Koa) model:  0.583 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.8283 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.476 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.566E+006
      Log Koc:  6.409 

 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 = 4.690 (BCF = 4.896e+004)
       log Kow used: 7.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.056E+004  hours   (440.2 days)
    Half-Life from Model Lake : 1.154E+005  hours   (4808 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.0167          4.95         1000       
   Water     0.808           4.32e+003    1000       
   Soil      43              8.64e+003    1000       
   Sediment  56.1            3.89e+004    0          
     Persistence Time: 1.11e+004 hr

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