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3,5,13,15,18,20-Hexamethylhexacyclo[7.7.7.0^1,9.0^2,7.0^11,16.0^17,22]tricosa-2,4,6,11,13,15,17,19,21-nonaene

ChemSpider ID: 10239510
Molecular Formula: C₂₉H₃₀
Monoisotopic mass: 378.234741 Da
Systematic name

3,5,13,15,18,20-Hexamethylhexacyclo[7.7.7.0^1,9.0^2,7.0^11,16.0^17,22]tricosa-2,4,6,11,13,15,17,19,21-nonaene
SMILES and InChIs

SMILES:

Cc3cc2CC46Cc1cc(C)cc(C)c1C6(c2c(C)c3)c5c(C)cc(C)cc5C4 Copied

Std. InChI:

InChI=1S/C29H30/c1-16-7-19(4)25-22(10-16)13-28-14-23-11-17(2)8-20(5)26(23)29(25,28)27-21(6)9-18(3)12-24(27)15-28/h7-12H,13-15H2,1-6H3 Copied

Std. InChIKey:

RSJCRPBIHNNYCY-UHFFFAOYSA-N Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	8.727	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	8.73	ACD/LogD (pH 7.4):	8.73
ACD/BCF (pH 5.5):	1000000.00	ACD/BCF (pH 7.4):	1000000.00
ACD/KOC (pH 5.5):	1331286.00	ACD/KOC (pH 7.4):	1331286.00
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	0 Å²
Index of Refraction:	1.656	Molar Refractivity:	120.936 cm³
Molar Volume:	329.118 cm³	Polarizability:	47.943 10^-24cm³
Surface Tension:	51.1129989624023 dyne/cm	Density:	1.15 g/cm³
Flash Point:	253.076 °C	Enthalpy of Vaporization:	73.301 kJ/mol
Boiling Point:	494.563 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  9.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-009  (Modified Grain method)
    Subcooled liquid VP: 1.23E-007 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):  2.525e-005
       log Kow used: 9.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7957e-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 :   1.41E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.422E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.61  (KowWin est)
  Log Kaw used:  -3.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6910
   Biowin2 (Non-Linear Model)     :   0.3467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2625  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3765  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1509
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0010
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.8406
     BioHC Half-Life (days)     : 6927.2334

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.64E-005 Pa (1.23E-007 mm Hg)
  Log Koa (Koawin est  ): 12.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  1.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.2749 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.050 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.754E+007
      Log Koc:  7.942 

 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 = 1.230 (BCF = 16.97)
       log Kow used: 9.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      82.89  hours   (3.454 days)
    Half-Life from Model Lake :       1068  hours   (44.48 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       0.0083          2.1          1000       
   Water     0.735           4.32e+003    1000       
   Soil      40.5            8.64e+003    1000       
   Sediment  58.8            3.89e+004    0          
     Persistence Time: 1.09e+004 hr