InChI=1/C8H14/c1-4-6-7-8(3)5-2/h5-8H,2,4H2,1,3H3/b7-6+

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Search term: FBJNXQPYIFUANI-VOTSOKGWBU
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Inherent Properties, Identifiers and References

ChemSpider ID:	4519072
Empirical Formula:	C₈H₁₄
Molecular Weight:	110.1968
Nominal Mass:	110 Da
Average Mass:	110.1968 Da
Monoisotopic Mass:	110.10955 Da

Systematic Name:

(4E)-3-methylhepta-1,4-diene

SMILES:

C=C\C(/C=C/CC)C

InChI:

InChI=1/C8H14/c1-4-6-7-8(3)5-2/h5-8H,2,4H2,1,3H3/b7-6+

InChIKey:

FBJNXQPYIFUANI-VOTSOKGWBU

Std. InChI:

InChI=1S/C8H14/c1-4-6-7-8(3)5-2/h5-8H,2,4H2,1,3H3/b7-6+

Std. InChIKey:

FBJNXQPYIFUANI-VOTSOKGWSA-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

1,4-heptadiene, 3-methyl-

3-METHYL-1,4-HEPTADIENE

1603-01-6 [RN]

ACD/Labs Predicted Properties

ACD/LogP:	3.79	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	0 Å²
Index of Refraction:	1.432	Molar Refractivity:	38.85 cm³
Molar Volume:	149.6 cm³	Polarizability:	15.4 10^-24cm³
Surface Tension:	21.9 dyne/cm	Density:	0.736 g/cm³
Flash Point:	10.7 °C	Enthalpy of Vaporization:	33.82 kJ/mol
Boiling Point:	114.4 °C at 760 mmHg	Vapour Pressure:	23.6 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  111.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -81.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  27.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  16.41
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.403E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  1.157  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8035
   Biowin2 (Non-Linear Model)     :   0.9640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2540  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9578  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4148
   Biowin6 (MITI Non-Linear Model):   0.4639
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1483
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6202
     BioHC Half-Life (days)     :   4.1706

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.41E+003 Pa (25.6 mm Hg)
  Log Koa (Koawin est  ): 2.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E-010 
       Octanol/air (Koa) model:  1.21E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.17E-008 
       Mackay model           :  7.03E-008 
       Octanol/air (Koa) model:  9.68E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.9086 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  93.5086 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.494 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.373 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): 5.1E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  445
      Log Koc:  2.648 

 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 = 2.261 (BCF = 182.3)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.351 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.073  hours
    Half-Life from Model Lake :      99.73  hours   (4.155 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.34  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:    13.38  percent
    Total to Air:               85.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.85            1.18         1000       
   Water     71.1            208          1000       
   Soil      22.8            416          1000       
   Sediment  4.25            1.87e+003    0          
     Persistence Time: 68.6 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 9, 0, 0, 5, 0, 0, 0, 0, 4, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.44
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.34
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.24
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.11
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.02
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Kinases	TK, thymidine kinase	1kim	0.00