ChemSpider 2D Image | 4-Bromo-7-methyltetraphene | C19H13Br

4-Bromo-7-methyltetraphene

  • Molecular FormulaC19H13Br
  • Average mass321.211 Da
  • Monoisotopic mass320.020050 Da
  • ChemSpider ID88094

More details:

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

4-Brom-7-methyltetraphen [German] [ACD/IUPAC Name]
4-Bromo-7-methyltetraphene [ACD/IUPAC Name]
4-Bromo-7-méthyltétraphène [French] [ACD/IUPAC Name]
Benz[a]anthracene, 4-bromo-7-methyl- [ACD/Index Name]
14009-27-9 [RN]
14158-29-3 [RN]
Benz(a)anthracene, 4-bromo-7-methyl- (8CI)(9CI)
BENZO[A]ANTHRACENE,4-BROMO-7-METHYL-

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

NSC 135892 [DBID]
NSC135892 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 494.2±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 250.3±14.5 °C
Index of Refraction: 1.760
Molar Refractivity: 92.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.14
ACD/LogD (pH 5.5): 6.75
ACD/BCF (pH 5.5): 79744.55
ACD/KOC (pH 5.5): 112258.09
ACD/LogD (pH 7.4): 6.75
ACD/BCF (pH 7.4): 79744.55
ACD/KOC (pH 7.4): 112258.09
Polar Surface Area: 0 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 224.2±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) =  6.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-008  (Modified Grain method)
    Subcooled liquid VP: 7.99E-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):  0.0008165
       log Kow used: 6.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-006  atm-m3/mole
   Group Method:   7.92E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.372E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.96  (KowWin est)
  Log Kaw used:  -4.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1183
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4791  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4600  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0469
   Biowin6 (MITI Non-Linear Model):   0.0233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4900
 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):  0.000107 Pa (7.99E-007 mm Hg)
  Log Koa (Koawin est  ): 11.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0282 
       Octanol/air (Koa) model:  0.0249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.504 
       Mackay model           :  0.693 
       Octanol/air (Koa) model:  0.666 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.1296 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.366 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.598 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.454E+005
      Log Koc:  5.810 

 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 = 4.658 (BCF = 4.549e+004)
       log Kow used: 6.96 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1327  hours   (55.28 days)
    Half-Life from Model Lake : 1.462E+004  hours   (609.3 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       0.0231          6.73         1000       
   Water     0.823           4.32e+003    1000       
   Soil      42.7            8.64e+003    1000       
   Sediment  56.5            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

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