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1,2-DICHLORO-4-(2-CHLOROPHENOXY)BENZENE

ChemSpider ID: 39743
Molecular Formula: C₁₂H₇Cl₃O
Average mass: 273.542389 Da
Monoisotopic mass: 271.956238 Da
Systematic name

1,2-Dichloro-4-(2-chlorophenoxy)benzene
SMILES and InChIs

SMILES:

Clc2ccc(Oc1ccccc1Cl)cc2Cl Copied

Std. InChI:

InChI=1S/C12H7Cl3O/c13-9-6-5-8(7-11(9)15)16-12-4-2-1-3-10(12)14/h1-7H Copied

Std. InChIKey:

VBNJGYOQZAENPO-UHFFFAOYSA-N Copied
Cite this record
CSID:39743, http://www.chemspider.com/Chemical-Structure.39743.html (accessed 23:50, May 22, 2013) Copied

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

ACD/LogP:	5.771	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.77	ACD/LogD (pH 7.4):	5.77
ACD/BCF (pH 5.5):	14324.26	ACD/BCF (pH 7.4):	14324.26
ACD/KOC (pH 5.5):	32847.65	ACD/KOC (pH 7.4):	32847.65
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	9.23 Å²
Index of Refraction:	1.604	Molar Refractivity:	67.382 cm³
Molar Volume:	195.873 cm³	Polarizability:	26.712 10^-24cm³
Surface Tension:	44.5369987487793 dyne/cm	Density:	1.397 g/cm³
Flash Point:	121.539 °C	Enthalpy of Vaporization:	54.888 kJ/mol
Boiling Point:	329.12 °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) =  5.14
    Log Kow (Exper. database match) =  5.50
       Exper. Ref:  Kurz,J & Ballschmiter,K (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-005  (Modified Grain method)
    VP  (exp database):  1.40E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000915 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):  0.3504
       log Kow used: 5.50 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.73 mg/L (25 deg C)
        Exper. Ref:  KURZ,J & BALLSCHMITER,K (1999)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30909 mg/L
    Wat Sol (Exper. database match) =  1.73
       Exper. Ref:  KURZ,J & BALLSCHMITER,K (1999)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-005  atm-m3/mole
   Group Method:   1.73E-004  atm-m3/mole
   Exper Database: 2.91E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.924E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (exp database)
  Log Kaw used:  -2.925  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2020
   Biowin2 (Non-Linear Model)     :   0.0092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9167  (months      )
   Biowin4 (Primary Survey Model) :   3.0342  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1696
   Biowin6 (MITI Non-Linear Model):   0.0205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8607
 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):  0.122 Pa (0.000915 mm Hg)
  Log Koa (Koawin est  ): 8.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E-005 
       Octanol/air (Koa) model:  6.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000887 
       Mackay model           :  0.00196 
       Octanol/air (Koa) model:  0.0052 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6561 E-12 cm3/molecule-sec
      Half-Life =     6.459 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    77.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.137E+004
      Log Koc:  4.056 

 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 = 3.535 (BCF = 3428)
       log Kow used: 5.50 (expkow database)

 Volatilization from Water:
    Henry LC:  2.91E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      34.96  hours   (1.457 days)
    Half-Life from Model Lake :      520.1  hours   (21.67 days)

 Removal In Wastewater Treatment:
    Total removal:              88.31  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.46  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.85            155          1000       
   Water     5.2             1.44e+003    1000       
   Soil      49.4            2.88e+003    1000       
   Sediment  44.6            1.3e+004     0          
     Persistence Time: 2.84e+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
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.44
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.29
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.23
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.11
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.04
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.01
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.01
Serine Proteases	Thrombin	1ba8	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Serine Proteases	Trypsin	1bju	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00

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1,2-DICHLORO-4-(2-CHLOROPHENOXY)BENZENE

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1,2-DICHLORO-4-(2-CHLOROPHENOXY)BENZENE

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