ChemSpider 2D Image | Pentacyclo[13.3.2.1~2,6~.0~10,21~.0~11,19~]henicosa-1(19),2,4,6(21),7,9,11,13,15,17-decaene | C21H14

Pentacyclo[13.3.2.12,6.010,21.011,19]henicosa-1(19),2,4,6(21),7,9,11,13,15,17-decaene

  • Molecular FormulaC21H14
  • Average mass266.336 Da
  • Monoisotopic mass266.109558 Da
  • ChemSpider ID2033164

More details:

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

8H-9,7-[1]Propen[1]yl[3]ylidenecyclohepta[a]phenalene [ACD/Index Name]
Pentacyclo[13.3.2.12,6.010,21.011,19]henicosa-1(19),2,4,6(21),7,9,11,13,15,17-decaen [German] [ACD/IUPAC Name]
Pentacyclo[13.3.2.12,6.010,21.011,19]henicosa-1(19),2,4,6(21),7,9,11,13,15,17-decaene [ACD/IUPAC Name]
Pentacyclo[13.3.2.12,6.010,21.011,19]hénicosa-1(19),2,4,6(21),7,9,11,13,15,17-décaène [French] [ACD/IUPAC Name]
155496-37-0 [RN]
7,8-dihydro-9,7-[1]propen[1]yl[3]ylidenecyclohepta[a]phenalene
7,8-dihydro-9,7-[1]propen[1]yl[3]ylidenecyclohepta[a]phenalene (en)
8H-9,7-(prop[1]en[1]yl[3]ylidene)cyclohepta[a]phenalene
AC1MBK9A
AKOS004907058
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 577.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 83.2±0.8 kJ/mol
Flash Point: 352.8±15.3 °C
Index of Refraction: 1.760
Molar Refractivity: 87.8±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 5.28
ACD/BCF (pH 5.5): 6020.02
ACD/KOC (pH 5.5): 17661.51
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 6020.02
ACD/KOC (pH 7.4): 17661.51
Polar Surface Area: 0 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 213.2±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-007  (Modified Grain method)
    Subcooled liquid VP: 5.68E-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):  0.007004
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.551E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6207
   Biowin2 (Non-Linear Model)     :   0.3157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6106  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4635  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0259
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2976
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4991
     BioHC Half-Life (days)     :  31.5577

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000757 Pa (5.68E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00396 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.125 
       Mackay model           :  0.241 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 357.1632 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.562 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.985001 E-17 cm3/molecule-sec
      Half-Life =     0.076 Days (at 7E11 mol/cm3)
      Half-Life =      1.835 Hrs
   Fraction sorbed to airborne particulates (phi): 0.183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.451E+006
      Log Koc:  6.162 

 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 = 4.103 (BCF = 1.268e+004)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      63.27  hours   (2.636 days)
    Half-Life from Model Lake :        827  hours   (34.46 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.16  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0095          0.517        1000       
   Water     3.23            900          1000       
   Soil      33              1.8e+003     1000       
   Sediment  63.8            8.1e+003     0          
     Persistence Time: 2.63e+003 hr

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