InChI=1/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3/t11-/m1/s1

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Inherent Properties, Identifiers and References

ChemSpider ID:	83449
Empirical Formula:	C₁₇H₁₃ClFNO₄
Molecular Weight:	349.7408
Nominal Mass:	349 Da
Average Mass:	349.7408 Da
Monoisotopic Mass:	349.051714 Da

Systematic Name:

prop-2-ynyl (2R)-2-[4-[(5-chloro-3-fluoro-2-pyridyl)oxy]phenoxy]propanoate

SMILES:

O=C(OCC#C)[C@H](Oc2ccc(Oc1ncc(Cl)cc1F)cc2)C

InChI:

InChI=1/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3/t11-/m1/s1

InChIKey:

JBDHZKLJNAIJNC-LLVKDONJBQ

Associated Data Sources and Commercial Suppliers

Names and Synonyms

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

(R)-2-[4-[(5-Chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoic Acid 2-Propynyl Ester

105512-06-9 [RN]

2-Propyn-1-yl (2R)-2-[4-[(5-Chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate

prop-2-yn-1-yl (2R)-2-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenoxy}propanoate

propanoic acid, 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]-, 2-propynyl ester, (2R)-

Propargyl (R)-2-[4-(5-Chloro-3-fluoro-2-pyridyloxy)phenoxy]propionate

T6NJ BOR DOY1&VO2UU1& CF EG &&R Form [WLN] [WLN]

(R)-2-(4-((5-chloro-3-fluoro-2-pyridinyl)oxy)phenoxy)propionic acid 2-propynyl ester

Clodinafop-propargyl

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Database ID(s)

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

Predicted Properties

LogP:	ACD/LogP: 2.33 XLogP: 4.20	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.33	ACD/LogD (pH 7.4):	2.33
ACD/BCF (pH 5.5):	34.44	ACD/BCF (pH 7.4):	34.44
ACD/KOC (pH 5.5):	438.37	ACD/KOC (pH 7.4):	438.37
#H bond acceptors:	5	#H bond donors:	0
#Freely Rotating Bonds:	7	Polar Surface Area:	57.65 Å²
Index of Refraction:	1.558	Molar Refractivity:	85.08 cm³
Molar Volume:	263.5 cm³	Polarizability:	33.72 10^-24cm³
Surface Tension:	47.5 dyne/cm	Density:	1.326 g/cm³
Flash Point:	215.5 °C	Enthalpy of Vaporization:	68.85 kJ/mol
Boiling Point:	432.7 °C at 760 mmHg	Vapour Pressure:	1.09E-07 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.12
    Log Kow (Exper. database match) =  3.90
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-006  (Modified Grain method)
    MP  (exp database):  59.5 deg C
    VP  (exp database):  2.40E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 5.27E-008 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.904
       log Kow used: 3.90 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.765 mg/L
    Wat Sol (Exper. database match) =  4.00
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.75E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.787E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (exp database)
  Log Kaw used:  -6.949  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1279
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6225  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5557  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4444
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8107
 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):  7.03E-006 Pa (5.27E-008 mm Hg)
  Log Koa (Koawin est  ): 10.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.427 
       Octanol/air (Koa) model:  0.0173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.581 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6174 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.822 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.374E+004
      Log Koc:  4.138 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.590E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.748  days   
  Kb Half-Life at pH 7:      17.478  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.303 (BCF = 200.9)
       log Kow used: 3.90 (expkow database)

 Volatilization from Water:
    Henry LC:  2.75E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.982E+005  hours   (1.659E+004 days)
    Half-Life from Model Lake : 4.344E+006  hours   (1.81E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.00449         9.63         1000       
   Water     4.28            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.41            3.89e+004    0          
     Persistence Time: 7.72e+003 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 1, 0, 0, 7, 1, 0, 0, 0, 3, 5, 3, 3, 12, 2, 1, 0, 0, 6, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Other Enzymes	ALR2, aldose reductase	1ah3	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	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	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Serine Proteases	Trypsin	1bju	0.00
Serine Proteases	Thrombin	1ba8	0.00

Feedback

Date	Severity	Status	Feedback
5/5/2007 1:42:21 AM	Low	Fixed	83449: Correct format for international common name should be clodinafop-propargyl (note propargyl with small letter p). Correct CAS for this is 105512-06-9, I don't know what the other two CAS numbers are for ? WLN is T6NJ BOR DOY1&VO2UU1& CF EG &&R Form Nanogens@aol.com Verdict: Fixed