ChemSpider 2D Image | Heptacene | C30H18

Heptacene

  • Molecular FormulaC30H18
  • Average mass378.464 Da
  • Monoisotopic mass378.140839 Da
  • ChemSpider ID4574185

More details:






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

Heptacen [German] [ACD/IUPAC Name]
Heptacene [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Heptacène [French] [ACD/IUPAC Name]
258-38-8 [RN]
ヘプタセン [Japanese]

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

CHEBI:33156 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 677.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 95.8±0.8 kJ/mol
Flash Point: 360.6±16.4 °C
Index of Refraction: 1.867
Molar Refractivity: 133.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 9.60
ACD/LogD (pH 5.5): 8.98
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1825074.25
ACD/LogD (pH 7.4): 8.98
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1825074.25
Polar Surface Area: 0 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 63.5±3.0 dyne/cm
Molar Volume: 294.1±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) =  9.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.46E-014  (Modified Grain method)
    Subcooled liquid VP: 3.61E-011 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):  6.038e-006
       log Kow used: 9.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7848e-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 :   4.66E-009  atm-m3/mole
   Group Method:   5.87E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.978E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.05  (KowWin est)
  Log Kaw used:  -6.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0899
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5634  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5994  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2659
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8817
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.7963
     BioHC Half-Life (days)     : 625.6398

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.81E-009 Pa (3.61E-011 mm Hg)
  Log Koa (Koawin est  ): 15.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  623 
       Octanol/air (Koa) model:  1.45E+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 =  50.0000 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.102E+008
      Log Koc:  8.492 

 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 = 2.003 (BCF = 100.7)
       log Kow used: 9.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.94E+006  hours   (8.085E+004 days)
    Half-Life from Model Lake : 2.117E+007  hours   (8.82E+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       0.0168          5.13         1000       
   Water     0.715           4.32e+003    1000       
   Soil      42.2            8.64e+003    1000       
   Sediment  57.1            3.89e+004    0          
     Persistence Time: 1.14e+004 hr




                    

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