2D

3D

Save

Zoom

Fluroxypyr-meptyl

ChemSpider ID: 49451
Molecular Formula: C₁₅H₂₁Cl₂FN₂O₃
Monoisotopic mass: 366.091339 Da
Systematic name

2-Octanyl [(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
SMILES and InChIs

SMILES:

Fc1nc(OCC(=O)OC(C)CCCCCC)c(Cl)c(c1Cl)N Copied

Std. InChI:

InChI=1S/C15H21Cl2FN2O3/c1-3-4-5-6-7-9(2)23-10(21)8-22-15-12(17)13(19)11(16)14(18)20-15/h9H,3-8H2,1-2H3,(H2,19,20) Copied

Std. InChIKey:

OLZQTUCTGLHFTQ-UHFFFAOYSA-N Copied

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

[(4-Amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acétate de 2-octanyle

1-Methylheptyl ((4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy)acetate

1-Methylheptyl (4-amino-3,5-dichloro-6-fluoro-2-pyridyloxy)acetate

1-methylheptyl [(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]acetate

279-752-9 [EINECS]

2-Octanyl [(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate [ACD/IUPAC Name]

2-Octanyl-[(4-amino-3,5-dichlor-6-fluor-2-pyridinyl)oxy]acetat

Acetic acid, ((4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy)-, 1-methylheptyl ester

Acetic acid, [(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]-, 1-methylheptyl ester

Acetic acid, 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]-, 1-methylheptyl ester

More...

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

36780_RIEDEL [DBID]

XRM 5084 [DBID]

ChemSpider Searches

Properties

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Data supplied by datasources and users.

predicted physchem properties
- Melting Point: 59

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

ACD/LogP:	5.814	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.81	ACD/LogD (pH 7.4):	5.81
ACD/BCF (pH 5.5):	15428.90	ACD/BCF (pH 7.4):	15428.90
ACD/KOC (pH 5.5):	34641.57	ACD/KOC (pH 7.4):	34641.57
#H bond acceptors:	5	#H bond donors:	2
#Freely Rotating Bonds:	11	Polar Surface Area:	74.44 Å²
Index of Refraction:	1.523	Molar Refractivity:	88.472 cm³
Molar Volume:	289.47 cm³	Polarizability:	35.073 10^-24cm³
Surface Tension:	43.3959999084473 dyne/cm	Density:	1.269 g/cm³
Flash Point:	215.035 °C	Enthalpy of Vaporization:	68.765 kJ/mol
Boiling Point:	431.948 °C at 760 mmHg	Vapour Pressure:	0 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) =  4.82
    Log Kow (Exper. database match) =  4.53
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-006  (Modified Grain method)
    MP  (exp database):  59 deg C
    VP  (exp database):  1.01E-08 mm Hg at 20 deg C
    Subcooled liquid VP: 2.19E-008 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.6588
       log Kow used: 4.53 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.09 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.823 mg/L
    Wat Sol (Exper. database match) =  0.09
       Exper. Ref:  TOMLIN,C (1994)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 5.42E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.166E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (exp database)
  Log Kaw used:  -5.654  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5759
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5988  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4487  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2437
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2579
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.92E-006 Pa (2.19E-008 mm Hg)
  Log Koa (Koawin est  ): 10.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03 
       Octanol/air (Koa) model:  0.00375 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.231 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.7755 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.490 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4678
      Log Koc:  3.670 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.161E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.538  days   
  Kb Half-Life at pH 7:      25.379  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.788 (BCF = 613.9)
       log Kow used: 4.53 (expkow database)

 Volatilization from Water:
    Henry LC:  5.42E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:  2.07E+004  hours   (862.6 days)
    Half-Life from Model Lake :  2.26E+005  hours   (9417 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0357          6.98         1000       
   Water     4.77            4.32e+003    1000       
   Soil      87.4            8.64e+003    1000       
   Sediment  7.8             3.89e+004    0          
     Persistence Time: 5.98e+003 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
Information Aggregators	Journal Publishers via MeSH
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	0.29
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.17
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.04
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Serine Proteases	Thrombin	1ba8	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00

Want to comment
on this record?

Fluroxypyr-meptyl

SMILES:

Std. InChI:

Std. InChIKey:

Names and Identifiers

ChemSpider Searches

Search ChemSpider for:

Search external sites for this structure:

Properties

Spectra

CIFs

Articles

Chemical Vendors

Data Sources

Patents

RSC Databases

Medical Subject Headings Classification

Pharmacological Links

SimBioSys LASSO

Want to commenton this record?

Fluroxypyr-meptyl

SMILES:

Std. InChI:

Std. InChIKey:

Search ChemSpider for:

Search external sites for this structure:

Want to comment
on this record?