InChI=1/C9H20/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3

Inherent Properties, Identifiers and References

ChemSpider ID:	13402
Empirical Formula:	C₉H₂₀
Molecular Weight:	128.2551
Nominal Mass:	128 Da
Average Mass:	128.2551 Da
Monoisotopic Mass:	128.156501 Da

Systematic Name:

3,3-diethylpentane

SMILES:

CCC(CC)(CC)CC Copy

InChI:

InChI=1/C9H20/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3 Copy

InChIKey:

BGXXXYLRPIRDHJ-UHFFFAOYAE

Std. InChI:

InChI=1S/C9H20/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3 Copy

Std. InChIKey:

BGXXXYLRPIRDHJ-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	5.17	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.17	ACD/LogD (pH 7.4):	5.17
ACD/BCF (pH 5.5):	5018.64	ACD/BCF (pH 7.4):	5018.64
ACD/KOC (pH 5.5):	15505.01	ACD/KOC (pH 7.4):	15505.01
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	0 Å²
Index of Refraction:	1.408	Molar Refractivity:	43.71 cm³
Molar Volume:	177.1 cm³	Polarizability:	17.32 10^-24cm³
Surface Tension:	22.3 dyne/cm	Density:	0.724 g/cm³
Flash Point:	32.8 °C	Enthalpy of Vaporization:	34.61 kJ/mol
Boiling Point:	147.3 °C at 760 mmHg	Vapour Pressure:	5.63 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  119.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -61.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -33.1 deg C
    BP  (exp database):  146.3 deg C
    VP  (exp database):  7.30E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.898
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70066 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E+000  atm-m3/mole
   Group Method:   5.73E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.517E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  2.214  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5026
   Biowin2 (Non-Linear Model)     :   0.3692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7036  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5092  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5975
   Biowin6 (MITI Non-Linear Model):   0.7345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2875
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0424
     BioHC Half-Life (days)     :  11.0244

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  973 Pa (7.3 mm Hg)
  Log Koa (Koawin est  ): 2.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.08E-009 
       Octanol/air (Koa) model:  6.7E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.11E-007 
       Mackay model           :  2.47E-007 
       Octanol/air (Koa) model:  5.36E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2644 E-12 cm3/molecule-sec
      Half-Life =     2.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.381 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.79E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  757.6
      Log Koc:  2.879 

 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 = 2.881 (BCF = 759.7)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  4 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.156  hours
    Half-Life from Model Lake :      107.6  hours   (4.482 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.95  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:    38.36  percent
    Total to Air:               61.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       17.8            51.9         1000       
   Water     37.8            900          1000       
   Soil      4.67            1.8e+003     1000       
   Sediment  39.8            8.1e+003     0          
     Persistence Time: 205 hr

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