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

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Search term: BGXXXYLRPIRDHJ-UHFFFAOYAE
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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

InChI:

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

InChIKey:

BGXXXYLRPIRDHJ-UHFFFAOYAE

Std. InChI:

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

Std. InChIKey:

BGXXXYLRPIRDHJ-UHFFFAOYSA-N

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Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

3,3-diethylpentane

pentane, 3,3-diethyl-

Tetraethylmethane

1067-20-5 [RN]

3, 3-Diethylpentane

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

ACD/Labs Predicted Properties

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

EPI Summary

            
 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

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 20, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.99
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.72
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.44
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.33
Metalloenzymes	ADA, adenosine deaminase	1stw	0.13
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.10
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.05
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.03
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.02
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Kinases	TK, thymidine kinase	1kim	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00