ChemSpider 2D Image | 7-(Bromomethyl)tetraphene | C19H13Br

7-(Bromomethyl)tetraphene

  • Molecular FormulaC19H13Br
  • Average mass321.211 Da
  • Monoisotopic mass320.020050 Da
  • ChemSpider ID81860

More details:

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

7-bromomethylbenz[a]anthracene
24961-39-5 [RN]
7-(Brommethyl)tetraphen [German] [ACD/IUPAC Name]
7-(Bromomethyl)benz(a)anthracene
7-(Bromomethyl)benz[a]anthracene
7-(bromomethyl)benzo[b]phenanthrene
7-(Bromomethyl)tetraphene [ACD/IUPAC Name]
7-(Bromométhyl)tétraphène [French] [ACD/IUPAC Name]
Benz[a]anthracene, 7-(bromomethyl)- [ACD/Index Name]
7-(bromomethyl)benzo[a]anthracene
More...

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

5C6O181H57 [DBID]
BRN 1977753 [DBID]
CCRIS 823 [DBID]
ICR 498 [DBID]
UNII:5C6O181H57 [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: 501.7±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 255.1±14.5 °C
Index of Refraction: 1.775
Molar Refractivity: 92.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 6.56
ACD/BCF (pH 5.5): 57252.36
ACD/KOC (pH 5.5): 88554.44
ACD/LogD (pH 7.4): 6.56
ACD/BCF (pH 7.4): 57252.36
ACD/KOC (pH 7.4): 88554.44
Polar Surface Area: 0 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 221.3±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) =  6.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-008  (Modified Grain method)
    Subcooled liquid VP: 5.38E-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):  0.002391
       log Kow used: 6.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.37E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.093E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.41  (KowWin est)
  Log Kaw used:  -4.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1088
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7189  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7174  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1120
   Biowin6 (MITI Non-Linear Model):   0.0022
 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):  7.17E-005 Pa (5.38E-007 mm Hg)
  Log Koa (Koawin est  ): 10.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0418 
       Octanol/air (Koa) model:  0.0242 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.602 
       Mackay model           :  0.77 
       Octanol/air (Koa) model:  0.659 

 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): 0.686 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.542E+005
      Log Koc:  5.878 

 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 = 4.237 (BCF = 1.726e+004)
       log Kow used: 6.41 (estimated)

 Volatilization from Water:
    Henry LC:  6.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1649  hours   (68.71 days)
    Half-Life from Model Lake : 1.814E+004  hours   (755.9 days)

 Removal In Wastewater Treatment:
    Total removal:              93.30  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.52  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       0.0189          4.95         1000       
   Water     1.07            4.32e+003    1000       
   Soil      44.9            8.64e+003    1000       
   Sediment  54              3.89e+004    0          
     Persistence Time: 1.03e+004 hr

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