ChemSpider 2D Image | 7-(1,4-Pentadiyn-3-ylidene)-7H-benzo[de]anthracene | C22H12

7-(1,4-Pentadiyn-3-ylidene)-7H-benzo[de]anthracene

  • Molecular FormulaC22H12
  • Average mass276.331 Da
  • Monoisotopic mass276.093903 Da
  • ChemSpider ID9747414

More details:

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

7-(1,4-Pentadiin-3-yliden)-7H-benzo[de]anthracen [German] [ACD/IUPAC Name]
7-(1,4-Pentadiyn-3-ylidene)-7H-benzo[de]anthracene [ACD/IUPAC Name]
7-(1,4-Pentadiyn-3-ylidène)-7H-benzo[de]anthracène [French] [ACD/IUPAC Name]
7H-Benz[de]anthracene, 7-(1-ethynyl-2-propyn-1-ylidene)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 452.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 68.5±0.8 kJ/mol
Flash Point: 223.1±22.9 °C
Index of Refraction: 1.733
Molar Refractivity: 90.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.36
ACD/LogD (pH 5.5): 6.53
ACD/BCF (pH 5.5): 53891.55
ACD/KOC (pH 5.5): 84801.66
ACD/LogD (pH 7.4): 6.53
ACD/BCF (pH 7.4): 53891.55
ACD/KOC (pH 7.4): 84801.66
Polar Surface Area: 0 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 224.9±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-008  (Modified Grain method)
    Subcooled liquid VP: 1.16E-006 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):  0.03
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0064074 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.036E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -4.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6160
   Biowin2 (Non-Linear Model)     :   0.2859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5885  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0278
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1182
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.3637
     BioHC Half-Life (days)     : 231.0546

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000155 Pa (1.16E-006 mm Hg)
  Log Koa (Koawin est  ): 10.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  0.00392 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.412 
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  0.239 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.6078 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.574 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.205999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.46E+006
      Log Koc:  6.391 

 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 = 3.482 (BCF = 3036)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2358  hours   (98.26 days)
    Half-Life from Model Lake : 2.587E+004  hours   (1078 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       0.0146          0.559        1000       
   Water     7.82            900          1000       
   Soil      48.5            1.8e+003     1000       
   Sediment  43.7            8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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