ChemSpider | 1,4-Hexadiene

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Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

ACD/LogP:	2.952	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.95	ACD/LogD (pH 7.4):	2.95
ACD/BCF (pH 5.5):	103.19	ACD/BCF (pH 7.4):	103.19
ACD/KOC (pH 5.5):	961.55	ACD/KOC (pH 7.4):	961.55
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	0 Å²
Index of Refraction:	1.423	Molar Refractivity:	29.629 cm³
Molar Volume:	116.284 cm³	Polarizability:	11.746 10^-24cm³
Surface Tension:	20.3819999694824 dyne/cm	Density:	0.706 g/cm³
Flash Point:	-22.133 °C	Enthalpy of Vaporization:	29.394 kJ/mol
Boiling Point:	64.578 °C at 760 mmHg	Vapour Pressure:	175.813003540039 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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  77.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -95.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  173  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -138.7 deg C
    BP  (exp database):  65 deg C
    VP  (exp database):  1.72E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  116.9
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  540.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-001  atm-m3/mole
   Group Method:   1.17E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.600E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  0.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8169
   Biowin2 (Non-Linear Model)     :   0.9755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3160  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9983  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5485
   Biowin6 (MITI Non-Linear Model):   0.6782
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0972
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4261
     BioHC Half-Life (days)     :   2.6674

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.29E+004 Pa (172 mm Hg)
  Log Koa (Koawin est  ): 2.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-010 
       Octanol/air (Koa) model:  2.63E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.72E-009 
       Mackay model           :  1.05E-008 
       Octanol/air (Koa) model:  2.1E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.7700 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  91.3700 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.532 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.405 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.200000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    21.200001 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.937 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.6E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149
      Log Koc:  2.173 

 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 = 1.561 (BCF = 36.41)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  0.117 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:     0.9294  hours   (55.77 min)
    Half-Life from Model Lake :      86.14  hours   (3.589 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.87  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     2.30  percent
    Total to Air:               95.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.21            1.15         1000       
   Water     85.2            208          1000       
   Soil      11.6            416          1000       
   Sediment  0.977           1.87e+003    0          
     Persistence Time: 57.3 hr

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
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Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Category	Target	PDB Code	LASSO Score
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.64
Other Enzymes	ALR2, aldose reductase	1ah3	0.64
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.54
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.41
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.24
Kinases	SRC, tyrosine kinase SRC	2src	0.21
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.19
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.04
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.03
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Other Enzymes	HIVPR, HIV protease	1hpx	0.02
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.02
Serine Proteases	Thrombin	1ba8	0.02
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.02
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Other Enzymes	NA, neuraminidase	1a4g	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Serine Proteases	Trypsin	1bju	0.00
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00

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1,4-Hexadiene

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