InChI=1/C15H28/c1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15/h14-15H,1-13H2

Inherent Properties, Identifiers and References

ChemSpider ID:	121503
Empirical Formula:	C₁₅H₂₈
Molecular Weight:	208.3828
Nominal Mass:	208 Da
Average Mass:	208.3828 Da
Monoisotopic Mass:	208.219101 Da

Systematic Name:

1,1'-propane-1,3-diyldicyclohexane

SMILES:

C(CCC1CCCCC1)C2CCCCC2 Copy

InChI:

InChI=1/C15H28/c1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15/h14-15H,1-13H2 Copy

InChIKey:

LIQIPWNPFZCAIQ-UHFFFAOYAT

Std. InChI:

InChI=1S/C15H28/c1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15/h14-15H,1-13H2 Copy

Std. InChIKey:

LIQIPWNPFZCAIQ-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	7.53	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	7.53	ACD/LogD (pH 7.4):	7.53
ACD/BCF (pH 5.5):	311789.97	ACD/BCF (pH 7.4):	311789.97
ACD/KOC (pH 5.5):	297906.91	ACD/KOC (pH 7.4):	297906.91
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	0 Å²
Index of Refraction:	1.466	Molar Refractivity:	67.31 cm³
Molar Volume:	243 cm³	Polarizability:	26.68 10^-24cm³
Surface Tension:	31.7 dyne/cm	Density:	0.857 g/cm³
Flash Point:	118.1 °C	Enthalpy of Vaporization:	50.82 kJ/mol
Boiling Point:	290.1 °C at 760 mmHg	Vapour Pressure:	0.00368 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0055  (Modified Grain method)
    MP  (exp database):  -17 deg C
    BP  (exp database):  291.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.006248
       log Kow used: 7.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012313 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E+000  atm-m3/mole
   Group Method:   7.22E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.414E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.34  (KowWin est)
  Log Kaw used:  1.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6483
   Biowin2 (Non-Linear Model)     :   0.5124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7387  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5471  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4626
   Biowin6 (MITI Non-Linear Model):   0.4761
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2072
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6311
     BioHC Half-Life (days)     :  42.7654

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.733 Pa (0.0055 mm Hg)
  Log Koa (Koawin est  ): 5.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.09E-006 
       Octanol/air (Koa) model:  9.12E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000148 
       Mackay model           :  0.000327 
       Octanol/air (Koa) model:  7.3E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.5898 E-12 cm3/molecule-sec
      Half-Life =     0.418 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000237 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.841E+004
      Log Koc:  4.584 

 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 = 4.350 (BCF = 2.236e+004)
       log Kow used: 7.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.44 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.474  hours
    Half-Life from Model Lake :      137.1  hours   (5.713 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.27  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    74.85  percent
    Total to Air:               21.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.157           10           1000       
   Water     2.04            900          1000       
   Soil      27.5            1.8e+003     1000       
   Sediment  70.3            8.1e+003     0          
     Persistence Time: 2.94e+003 hr

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