ChemSpider 2D Image | Pentacyclo[13.11.1.1~2,14~.1~6,10~.1~19,23~]triaconta-1(27),2(29),6(30),7,9,14,19(28),20,22-nonaene | C30H34

Pentacyclo[13.11.1.12,14.16,10.119,23]triaconta-1(27),2(29),6(30),7,9,14,19(28),20,22-nonaene

  • Molecular FormulaC30H34
  • Average mass394.591 Da
  • Monoisotopic mass394.266052 Da
  • ChemSpider ID17283888

More details:

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

Pentacyclo[13.11.1.12,14.16,10.119,23]triaconta-1(27),2(29),6(30),7,9,14,19(28),20,22-nonaen [German] [ACD/IUPAC Name]
Pentacyclo[13.11.1.12,14.16,10.119,23]triaconta-1(27),2(29),6(30),7,9,14,19(28),20,22-nonaene [ACD/IUPAC Name]
Pentacyclo[13.11.1.12,14.16,10.119,23]triaconta-1(27),2(29),6(30),7,9,14,19(28),20,22-nonaène [French] [ACD/IUPAC Name]
Pentacyclo[13.11.1.12,14.16,10.119,23]triaconta-1,6,8,10(30),14(29),15(27),19,21,23(28)-nonaene [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 576.8±50.0 °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: 303.7±24.2 °C
Index of Refraction: 1.577
Molar Refractivity: 127.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 11.26
ACD/LogD (pH 5.5): 9.39
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3036653.00
ACD/LogD (pH 7.4): 9.39
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3036653.00
Polar Surface Area: 0 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 384.6±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) =  11.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-010  (Modified Grain method)
    Subcooled liquid VP: 1.97E-008 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):  9.661e-008
       log Kow used: 11.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6033e-006 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]:  1.177E-003 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)         :   0.7784
   Biowin2 (Non-Linear Model)     :   0.4289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0277  (months      )
   Biowin4 (Primary Survey Model) :   3.0043  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4487
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5217
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.9406
     BioHC Half-Life (days)     : 872.1328

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.63E-006 Pa (1.97E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 299.4497 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.718 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.233E+008
      Log Koc:  8.510 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 11.04 (estimated)

 Volatilization from Water:
    Henry LC:  0.00118 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      3.015  hours
    Half-Life from Model Lake :      199.5  hours   (8.311 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  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       0.00415         0.415        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.7e+003 hr

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