ChemSpider 2D Image | 1-Chloro-BPEA | C30H17Cl

1-Chloro-BPEA

  • Molecular FormulaC30H17Cl
  • Average mass412.909 Da
  • Monoisotopic mass412.101868 Da
  • ChemSpider ID149036

More details:

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

1-Chlor-9,10-bis(phenylethinyl)anthracen [German] [ACD/IUPAC Name]
1-Chloro-9,10-bis(phenylethynyl)anthracene [ACD/IUPAC Name]
1-Chloro-9,10-bis(phényléthynyl)anthracène [French] [ACD/IUPAC Name]
1-Chloro-BPEA
255-220-1 [EINECS]
41105-35-5 [RN]
Anthracene, 1-chloro-9,10-bis(2-phenylethynyl)- [ACD/Index Name]
Anthracene, 1-chloro-9,10-bis(phenylethynyl)-
Anthracene, 9,10-bis(phenylethynyl)-1-chloro-
MFCD00012047 [MDL number]
More...

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

264156_ALDRICH [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 636.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 331.9±21.3 °C
Index of Refraction: 1.757
Molar Refractivity: 130.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 10.40
ACD/LogD (pH 5.5): 9.24
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2531789.50
ACD/LogD (pH 7.4): 9.24
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2531789.50
Polar Surface Area: 0 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 67.1±5.0 dyne/cm
Molar Volume: 318.4±5.0 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) =  9.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.76E-013  (Modified Grain method)
    Subcooled liquid VP: 2.67E-010 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):  3.683e-006
       log Kow used: 9.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7456e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.440E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.05  (KowWin est)
  Log Kaw used:  -6.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6247
   Biowin2 (Non-Linear Model)     :   0.2189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1241  (months      )
   Biowin4 (Primary Survey Model) :   3.0964  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3704
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7521
 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):  3.56E-008 Pa (2.67E-010 mm Hg)
  Log Koa (Koawin est  ): 15.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84.3 
       Octanol/air (Koa) model:  1.51E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.7039 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.114 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.864000 E-17 cm3/molecule-sec
      Half-Life =     1.326 Days (at 7E11 mol/cm3)
      Half-Life =     31.833 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.804E+008
      Log Koc:  8.764 

 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 = 2.000 (BCF = 100)
       log Kow used: 9.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.668E+005  hours   (1.111E+004 days)
    Half-Life from Model Lake :  2.91E+006  hours   (1.213E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0302          3.73         1000       
   Water     1.35            1.44e+003    1000       
   Soil      31.7            2.88e+003    1000       
   Sediment  66.9            1.3e+004     0          
     Persistence Time: 4.88e+003 hr

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